5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid

C18H16ClNO3 — CID 175773994

IUPAC5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(CNc2c(C(=O)O)oc3ccc(Cl)cc23)cc1C
InChIInChI=1S/C18H16ClNO3/c1-10-3-4-12(7-11(10)2)9-20-16-14-8-13(19)5-6-15(14)23-17(16)18(21)22/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyLXJAFLTYUMECJJ-UHFFFAOYSA-N
MW329.78 g/mol
LogP5.01
Rot. Bonds4

About 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid

5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid (PubChem CID 175773994) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid
PubChem CID175773994
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid
SMILESCc1ccc(CNc2c(C(=O)O)oc3ccc(Cl)cc23)cc1C
InChIInChI=1S/C18H16ClNO3/c1-10-3-4-12(7-11(10)2)9-20-16-14-8-13(19)5-6-15(14)23-17(16)18(21)22/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyLXJAFLTYUMECJJ-UHFFFAOYSA-N
XLogP5.01
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.78
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-[(3,5-ditert-butylbenzoyl)amino]-1-benzofuran-2-carboxylic acid
CID 175774067
2,4,6-trichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43773692
5-chloro-3-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55381019
2,5-dichloro-N-[(3,4-dimethylphenyl)methyl]aniline
CID 43757200
3-acetamido-5-chloro-1-benzofuran-2-carboxylate
CID 6949708
4-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 119204062
4-chloro-1-N-[(3,4-dimethylphenyl)methyl]benzene-1,2-diamine
CID 115125234
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555876
N-[(3-chloro-4-methylphenyl)methyl]-2,4,6-trimethylaniline
CID 106816595
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077186

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid (CID 175773994) is 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid is Cc1ccc(CNc2c(C(=O)O)oc3ccc(Cl)cc23)cc1C.
What is the InChIKey of 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid?
The InChIKey is LXJAFLTYUMECJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-10-3-4-12(7-11(10)2)9-20-16-14-8-13(19)5-6-15(14)23-17(16)18(21)22/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid?
5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid has a molecular weight of 329.78 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3,4-dimethylphenyl)methylamino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 175773994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).