2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid

C25H20ClNO4 — CID 59335849

IUPAC2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1c(C(=O)NC(Cc2ccccc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C25H20ClNO4/c1-15-20-12-9-18(17-7-10-19(26)11-8-17)14-22(20)31-23(15)24(28)27-21(25(29)30)13-16-5-3-2-4-6-16/h2-12,14,21H,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyZIPORPLMIAEWKN-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.49
Rot. Bonds6

About 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid

2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 59335849) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID59335849
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1c(C(=O)NC(Cc2ccccc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C25H20ClNO4/c1-15-20-12-9-18(17-7-10-19(26)11-8-17)14-22(20)31-23(15)24(28)27-21(25(29)30)13-16-5-3-2-4-6-16/h2-12,14,21H,13H2,1H3,(H,27,28)(H,29,30)
InChIKeyZIPORPLMIAEWKN-UHFFFAOYSA-N
XLogP5.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid (CID 59335849) is 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid is Cc1c(C(=O)NC(Cc2ccccc2)C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12.
What is the InChIKey of 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZIPORPLMIAEWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-15-20-12-9-18(17-7-10-19(26)11-8-17)14-22(20)31-23(15)24(28)27-21(25(29)30)13-16-5-3-2-4-6-16/h2-12,14,21H,13H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid?
2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 433.89 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chlorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 59335849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).