2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid

C22H18N4O6 — CID 22076419

IUPAC2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid
SMILESNC(=O)c1cc(Nc2ccccc2C(=O)O)c(Nc2ccccc2C(=O)O)cc1C(N)=O
InChIInChI=1S/C22H18N4O6/c23-19(27)13-9-17(25-15-7-3-1-5-11(15)21(29)30)18(10-14(13)20(24)28)26-16-8-4-2-6-12(16)22(31)32/h1-10,25-26H,(H2,23,27)(H2,24,28)(H,29,30)(H,31,32)
InChIKeyDXKLGKKPFOHTKA-UHFFFAOYSA-N
MW434.41 g/mol
LogP2.77
Rot. Bonds8

About 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid

2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid (PubChem CID 22076419) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid.

Molecular Properties

Compound Name2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid
PubChem CID22076419
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid
SMILESNC(=O)c1cc(Nc2ccccc2C(=O)O)c(Nc2ccccc2C(=O)O)cc1C(N)=O
InChIInChI=1S/C22H18N4O6/c23-19(27)13-9-17(25-15-7-3-1-5-11(15)21(29)30)18(10-14(13)20(24)28)26-16-8-4-2-6-12(16)22(31)32/h1-10,25-26H,(H2,23,27)(H2,24,28)(H,29,30)(H,31,32)
InChIKeyDXKLGKKPFOHTKA-UHFFFAOYSA-N
XLogP2.77
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-carboxyanilino)-4,5-difluoroanilino]benzoic acid
CID 10385313
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
2-(2-formylanilino)benzoic acid
CID 54432432
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
2-[[6-(2-carboxyanilino)-3-methylpyridazin-4-yl]amino]benzoic acid
CID 23883210
2-hydrazinylbenzoic acid;hydron;chloride
CID 51064113
sodium;2-anilinobenzoic acid;formate
CID 174516679

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid?
The IUPAC name of 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid (CID 22076419) is 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid.
What is the SMILES notation for 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid?
The canonical SMILES for 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid is NC(=O)c1cc(Nc2ccccc2C(=O)O)c(Nc2ccccc2C(=O)O)cc1C(N)=O.
What is the InChIKey of 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid?
The InChIKey is DXKLGKKPFOHTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c23-19(27)13-9-17(25-15-7-3-1-5-11(15)21(29)30)18(10-14(13)20(24)28)26-16-8-4-2-6-12(16)22(31)32/h1-10,25-26H,(H2,23,27)(H2,24,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid?
2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid has a molecular weight of 434.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid is sourced from PubChem (CID 22076419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).