4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid

C17H16N2O8 — CID 1260419

IUPAC4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H16N2O8/c1-25-13-5-4-9(6-12(13)19(23)24)16(20)18-11-8-15(27-3)14(26-2)7-10(11)17(21)22/h4-8H,1-3H3,(H,18,20)(H,21,22)
InChIKeyJJVJIGPFBINOHD-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.57
Rot. Bonds7

About 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid

4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid (PubChem CID 1260419) has the molecular formula C17H16N2O8 and a molecular weight of 376.32 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
PubChem CID1260419
Molecular FormulaC17H16N2O8
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC Name4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
SMILESCOc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H16N2O8/c1-25-13-5-4-9(6-12(13)19(23)24)16(20)18-11-8-15(27-3)14(26-2)7-10(11)17(21)22/h4-8H,1-3H3,(H,18,20)(H,21,22)
InChIKeyJJVJIGPFBINOHD-UHFFFAOYSA-N
XLogP2.57
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
2-[(3,4-dichlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16776960
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid (CID 1260419) is 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid is COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid?
The InChIKey is JJVJIGPFBINOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8/c1-25-13-5-4-9(6-12(13)19(23)24)16(20)18-11-8-15(27-3)14(26-2)7-10(11)17(21)22/h4-8H,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid?
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid has a molecular weight of 376.32 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid is sourced from PubChem (CID 1260419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).