XAJ

ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate

Created:	2020-12-08
Last modified:	2021-05-19

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1 entries where XAJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	15

2D diagram of XAJ

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Chemical Component Summary
Name	ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
Systematic Name (OpenEye OEToolkits)	ethyl 3-methyl-4-[[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl]-1~{H}-pyrrole-2-carboxylate
Formula	C₁₇ H₁₅ F₃ N₂ O₃
Molecular Weight	352.308
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1nc(c(C)c1Cc2c3c(c(cc2)C(F)(F)F)nco3)C(=O)OCC
SMILES	CACTVS	3.385	CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C
Canonical SMILES	CACTVS	3.385	CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc23)C(F)(F)F)c1C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F)(F)F)C
InChI	InChI	1.03	InChI=1S/C17H15F3N2O3/c1-3-24-16(23)13-9(2)11(7-21-13)6-10-4-5-12(17(18,19)20)14-15(10)25-8-22-14/h4-5,7-8,21H,3,6H2,1-2H3
InChIKey	InChI	1.03	ZZBNHKLWSWWKKF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155908674

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