0YW

2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid

Created:	2012-09-18
Last modified:	2012-12-14

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1 entries where 0YW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	12

2D diagram of 0YW

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Chemical Component Summary
Name	2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid
Systematic Name (OpenEye OEToolkits)	2-[(3-decoxyphenyl)carbonylamino]-5-nitro-benzoic acid
Formula	C₂₄ H₃₀ N₂ O₆
Molecular Weight	442.505
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(c(C(=O)O)c1)NC(=O)c2cc(OCCCCCCCCCC)ccc2
SMILES	CACTVS	3.370	CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(=O)O)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.370	CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(=O)O)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C24H30N2O6/c1-2-3-4-5-6-7-8-9-15-32-20-12-10-11-18(16-20)23(27)25-22-14-13-19(26(30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,25,27)(H,28,29)
InChIKey	InChI	1.03	PZXIQAYPKSOMHD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	70679364

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