4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid

C21H16N4O8 — CID 5241323

IUPAC4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
SMILESCOc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(C(=O)O)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O8/c1-33-16-8-6-14(7-9-16)22-19-17(24(29)30)10-13(11-18(19)25(31)32)20(26)23-15-4-2-12(3-5-15)21(27)28/h2-11,22H,1H3,(H,23,26)(H,27,28)
InChIKeyUZLGDHHEXDZZCU-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.21
Rot. Bonds8

About 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid

4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid (PubChem CID 5241323) has the molecular formula C21H16N4O8 and a molecular weight of 452.38 g/mol. Its IUPAC name is 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
PubChem CID5241323
Molecular FormulaC21H16N4O8
Molecular Weight452.38 g/mol
Exact Mass452.10
IUPAC Name4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
SMILESCOc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(C(=O)O)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O8/c1-33-16-8-6-14(7-9-16)22-19-17(24(29)30)10-13(11-18(19)25(31)32)20(26)23-15-4-2-12(3-5-15)21(27)28/h2-11,22H,1H3,(H,23,26)(H,27,28)
InChIKeyUZLGDHHEXDZZCU-UHFFFAOYSA-N
XLogP4.21
TPSA173.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 10597335
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
N-(4-methoxyphenyl)-4-[3-(4-methylpiperazin-1-yl)propoxy]-3-nitrobenzamide
CID 166634448
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
N-[4-(4-acetamidoanilino)phenyl]-4-methoxybenzamide
CID 112988363
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid (CID 5241323) is 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid is COc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)Nc3ccc(C(=O)O)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid?
The InChIKey is UZLGDHHEXDZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O8/c1-33-16-8-6-14(7-9-16)22-19-17(24(29)30)10-13(11-18(19)25(31)32)20(26)23-15-4-2-12(3-5-15)21(27)28/h2-11,22H,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid?
4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid has a molecular weight of 452.38 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid is sourced from PubChem (CID 5241323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).