5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid

C29H20N4O9 — CID 89242162

IUPAC5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid
SMILESO=Cc1cc(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)O)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20N4O9/c34-16-21-14-17(1-11-25(21)30-27(35)19-3-7-22(8-4-19)32(39)40)13-18-2-12-26(24(15-18)29(37)38)31-28(36)20-5-9-23(10-6-20)33(41)42/h1-12,14-16H,13H2,(H,30,35)(H,31,36)(H,37,38)
InChIKeyKIGAFTSTWWNCOW-UHFFFAOYSA-N
MW568.50 g/mol
LogP5.11
Rot. Bonds10

About 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid

5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid (PubChem CID 89242162) has the molecular formula C29H20N4O9 and a molecular weight of 568.50 g/mol. Its IUPAC name is 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid
PubChem CID89242162
Molecular FormulaC29H20N4O9
Molecular Weight568.50 g/mol
Exact Mass568.12
IUPAC Name5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid
SMILESO=Cc1cc(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)O)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20N4O9/c34-16-21-14-17(1-11-25(21)30-27(35)19-3-7-22(8-4-19)32(39)40)13-18-2-12-26(24(15-18)29(37)38)31-28(36)20-5-9-23(10-6-20)33(41)42/h1-12,14-16H,13H2,(H,30,35)(H,31,36)(H,37,38)
InChIKeyKIGAFTSTWWNCOW-UHFFFAOYSA-N
XLogP5.11
TPSA198.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 4982404
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
N-(2-formylphenyl)-4-nitrobenzamide
CID 142750157
5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 59271152
4-[(2-formyl-4-nitrophenoxy)methyl]-N-phenylbenzamide
CID 8534889
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921366
N-benzyl-5-iodo-2-[(4-nitrobenzoyl)amino]benzamide
CID 66556358
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
N-(2-methoxyphenyl)-3-[(4-nitrophenyl)methyl]benzamide
CID 70867899
4-(chloromethyl)-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107743843

Frequently Asked Questions

What is the IUPAC name of 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid?
The IUPAC name of 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid (CID 89242162) is 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid is O=Cc1cc(Cc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C(=O)O)c2)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid?
The InChIKey is KIGAFTSTWWNCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O9/c34-16-21-14-17(1-11-25(21)30-27(35)19-3-7-22(8-4-19)32(39)40)13-18-2-12-26(24(15-18)29(37)38)31-28(36)20-5-9-23(10-6-20)33(41)42/h1-12,14-16H,13H2,(H,30,35)(H,31,36)(H,37,38).
What are the key properties of 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid?
5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid has a molecular weight of 568.50 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 89242162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).