4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid

C31H21N3O6 — CID 129275748

IUPAC4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)O)c4ccccc34)cc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H21N3O6/c35-29(22-11-15-24(16-12-22)34(39)40)32-23-13-9-20(10-14-23)19-5-7-21(8-6-19)30(36)33-28-18-17-27(31(37)38)25-3-1-2-4-26(25)28/h1-18H,(H,32,35)(H,33,36)(H,37,38)
InChIKeyLZHHABGKCSZVBE-UHFFFAOYSA-N
MW531.52 g/mol
LogP6.62
Rot. Bonds7

About 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid

4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid (PubChem CID 129275748) has the molecular formula C31H21N3O6 and a molecular weight of 531.52 g/mol. Its IUPAC name is 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid
PubChem CID129275748
Molecular FormulaC31H21N3O6
Molecular Weight531.52 g/mol
Exact Mass531.14
IUPAC Name4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)O)c4ccccc34)cc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H21N3O6/c35-29(22-11-15-24(16-12-22)34(39)40)32-23-13-9-20(10-14-23)19-5-7-21(8-6-19)30(36)33-28-18-17-27(31(37)38)25-3-1-2-4-26(25)28/h1-18H,(H,32,35)(H,33,36)(H,37,38)
InChIKeyLZHHABGKCSZVBE-UHFFFAOYSA-N
XLogP6.62
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 56.62
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

Ro 40-6055
CID 2126
N-Naphthalen-1-yl-3-nitro-phthalamic acid
CID 746610
3-[(4-Nitronaphthalen-1-Yl)amino]benzoic Acid
CID 56851703
N-Naphthalen-2-yl-3-nitro-phthalamic acid
CID 746592
4-[[(5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)carbonyl]amino]-benzoic acid
CID 10835443
4-(1-Nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 3127143
3-(5,8-Dinitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid
CID 1719457
4-(Naphthalen-1-ylamino)-3,5-dinitrobenzoic acid
CID 2829323
3-Nitro-N-[2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-benzamide
CID 10456839
2-(3-(6-Aminonaphthalen-2-yl)propanamido)benzoic acid
CID 11638560
4-[[3-[3-(Hydroxymethyl)phenyl]naphthalene-1-carbonyl]amino]-3,5-dimethylbenzoic acid
CID 118191077
3,5-Dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoic acid
CID 118191080

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid (CID 129275748) is 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid is O=C(Nc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)O)c4ccccc34)cc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid?
The InChIKey is LZHHABGKCSZVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O6/c35-29(22-11-15-24(16-12-22)34(39)40)32-23-13-9-20(10-14-23)19-5-7-21(8-6-19)30(36)33-28-18-17-27(31(37)38)25-3-1-2-4-26(25)28/h1-18H,(H,32,35)(H,33,36)(H,37,38).
What are the key properties of 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid?
4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid has a molecular weight of 531.52 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 129275748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).