3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid

C22H18N2O7 — CID 1267744

IUPAC3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
SMILESCc1oc(C)c(C(=O)Nc2cccc(C(=O)O)c2)c1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H18N2O7/c1-11-17(19(25)23-15-7-3-5-13(9-15)21(27)28)18(12(2)31-11)20(26)24-16-8-4-6-14(10-16)22(29)30/h3-10H,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyYTOWGYFIAJFZTR-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.80
Rot. Bonds6

About 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid

3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid (PubChem CID 1267744) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
PubChem CID1267744
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid
SMILESCc1oc(C)c(C(=O)Nc2cccc(C(=O)O)c2)c1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H18N2O7/c1-11-17(19(25)23-15-7-3-5-13(9-15)21(27)28)18(12(2)31-11)20(26)24-16-8-4-6-14(10-16)22(29)30/h3-10H,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyYTOWGYFIAJFZTR-UHFFFAOYSA-N
XLogP3.80
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-difluoro-3-methylbenzoyl)amino]benzoic acid
CID 82798153
3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 43583203
3-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 16793648
N-[3-(diethylcarbamoyl)phenyl]-2,4,5-trimethylfuran-3-carboxamide
CID 51246740
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 1042639
3-[[3-(4-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 143217956
3-[(2,3,6-trifluorobenzoyl)amino]benzoic acid;hydrochloride
CID 67278416
3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
3-[(5-bromo-2-methylbenzoyl)amino]benzoic acid
CID 65306133
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid (CID 1267744) is 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid is Cc1oc(C)c(C(=O)Nc2cccc(C(=O)O)c2)c1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid?
The InChIKey is YTOWGYFIAJFZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-11-17(19(25)23-15-7-3-5-13(9-15)21(27)28)18(12(2)31-11)20(26)24-16-8-4-6-14(10-16)22(29)30/h3-10H,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid?
3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid has a molecular weight of 422.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-carboxyphenyl)carbamoyl]-2,5-dimethylfuran-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1267744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).