6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid

C20H18ClNO4 — CID 142578525

IUPAC6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid
SMILESCCCc1c(C)cc(NC(=O)c2ccc3cc(C(=O)O)oc3c2)cc1Cl
InChIInChI=1S/C20H18ClNO4/c1-3-4-15-11(2)7-14(10-16(15)21)22-19(23)13-6-5-12-8-18(20(24)25)26-17(12)9-13/h5-10H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyNEKVGTGGFJVRAT-UHFFFAOYSA-N
MW371.82 g/mol
LogP5.30
Rot. Bonds5

About 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid

6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 142578525) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID142578525
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid
SMILESCCCc1c(C)cc(NC(=O)c2ccc3cc(C(=O)O)oc3c2)cc1Cl
InChIInChI=1S/C20H18ClNO4/c1-3-4-15-11(2)7-14(10-16(15)21)22-19(23)13-6-5-12-8-18(20(24)25)26-17(12)9-13/h5-10H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyNEKVGTGGFJVRAT-UHFFFAOYSA-N
XLogP5.30
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.82
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid (CID 142578525) is 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid is CCCc1c(C)cc(NC(=O)c2ccc3cc(C(=O)O)oc3c2)cc1Cl.
What is the InChIKey of 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is NEKVGTGGFJVRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-3-4-15-11(2)7-14(10-16(15)21)22-19(23)13-6-5-12-8-18(20(24)25)26-17(12)9-13/h5-10H,3-4H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid?
6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 371.82 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-5-methyl-4-propylphenyl)carbamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142578525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).