4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid

C22H17N3O6 — CID 1320432

IUPAC4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O6/c26-20(15-9-11-17(12-10-15)25(30)31)24-19-4-2-1-3-18(19)21(27)23-13-14-5-7-16(8-6-14)22(28)29/h1-12H,13H2,(H,23,27)(H,24,26)(H,28,29)
InChIKeyJQARFDKVQLLOOI-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.48
Rot. Bonds7

About 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid

4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid (PubChem CID 1320432) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid
PubChem CID1320432
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O6/c26-20(15-9-11-17(12-10-15)25(30)31)24-19-4-2-1-3-18(19)21(27)23-13-14-5-7-16(8-6-14)22(28)29/h1-12H,13H2,(H,23,27)(H,24,26)(H,28,29)
InChIKeyJQARFDKVQLLOOI-UHFFFAOYSA-N
XLogP3.48
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nppb
CID 4549
4-({2-[(4-Tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
CID 1255603
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CID 1069143
2-[(2-Naphthylamino)carbonyl]-3-nitrobenzoic acid
CID 746592
KS 176
CID 49779726
Oxalyl-aryl-amino benzoic acid-based inhibitor 8a
CID 23647189
3-[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]benzoic Acid
CID 1319334
2-[(2-Benzamidobenzoyl)amino]benzoic acid
CID 1215342
2-[(2-anilinobenzoyl)amino]benzoic Acid
CID 2327258
2-(Benzylamino)-5-nitrobenzoic acid
CID 2942337
2-[4-[2-[4-(Dibutylamino)phenyl]ethyl]anilino]-5-nitrobenzoic acid
CID 22269826
Benzoic acid, 2-(acetylamino)-4-nitro-
CID 70373

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid (CID 1320432) is 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid?
The InChIKey is JQARFDKVQLLOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c26-20(15-9-11-17(12-10-15)25(30)31)24-19-4-2-1-3-18(19)21(27)23-13-14-5-7-16(8-6-14)22(28)29/h1-12H,13H2,(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid?
4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid has a molecular weight of 419.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 1320432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).