3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid

C25H16N2O6 — CID 17296766

IUPAC3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3ccccc3o2)c(NC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C25H16N2O6/c28-23(21-12-14-5-1-3-7-19(14)32-21)26-17-10-9-16(25(30)31)11-18(17)27-24(29)22-13-15-6-2-4-8-20(15)33-22/h1-13H,(H,26,28)(H,27,29)(H,30,31)
InChIKeyYVJNVGLQXYOLJX-UHFFFAOYSA-N
MW440.41 g/mol
LogP5.38
Rot. Bonds5

About 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid

3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid (PubChem CID 17296766) has the molecular formula C25H16N2O6 and a molecular weight of 440.41 g/mol. Its IUPAC name is 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid
PubChem CID17296766
Molecular FormulaC25H16N2O6
Molecular Weight440.41 g/mol
Exact Mass440.10
IUPAC Name3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3ccccc3o2)c(NC(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C25H16N2O6/c28-23(21-12-14-5-1-3-7-19(14)32-21)26-17-10-9-16(25(30)31)11-18(17)27-24(29)22-13-15-6-2-4-8-20(15)33-22/h1-13H,(H,26,28)(H,27,29)(H,30,31)
InChIKeyYVJNVGLQXYOLJX-UHFFFAOYSA-N
XLogP5.38
TPSA121.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.41
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-benzofuran-2-carbonylamino)-4-fluorobenzoic acid
CID 75414482
N-(2-phenylphenyl)-1-benzofuran-2-carboxamide
CID 2473887
N-(2-amino-4-chlorophenyl)-1-benzofuran-2-carboxamide
CID 24697022
N-(2-phenoxyphenyl)-1-benzofuran-2-carboxamide
CID 2497370
N-(2-cyano-4-fluorophenyl)-1-benzofuran-2-carboxamide
CID 79953678
N-(4-iodophenyl)-1-benzofuran-2-carboxamide
CID 986281
N-[2-methyl-4-(methylamino)phenyl]-1-benzofuran-2-carboxamide
CID 91677835
4-(1-benzofuran-2-carbonylamino)-2-(1-benzofuran-2-carbonyloxy)thiophene-3-carboxylic acid
CID 58191467
4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid
CID 3400786
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22775944
N-(4-bromo-2-ethylphenyl)-1-benzofuran-2-carboxamide
CID 80999240
N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide
CID 26516067

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid?
The IUPAC name of 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid (CID 17296766) is 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid?
The canonical SMILES for 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2cc3ccccc3o2)c(NC(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid?
The InChIKey is YVJNVGLQXYOLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O6/c28-23(21-12-14-5-1-3-7-19(14)32-21)26-17-10-9-16(25(30)31)11-18(17)27-24(29)22-13-15-6-2-4-8-20(15)33-22/h1-13H,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid?
3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid has a molecular weight of 440.41 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1-benzofuran-2-carbonylamino)benzoic acid is sourced from PubChem (CID 17296766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).