2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid

C25H15ClO7 — CID 71734676

IUPAC2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid
SMILESO=C(O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H15ClO7/c26-16-3-1-2-14(10-16)4-9-18-19-11-20(25(30)31)21(27)12-22(19)33-24(18)15-5-7-17(8-6-15)32-13-23(28)29/h1-3,5-8,10-12,27H,13H2,(H,28,29)(H,30,31)
InChIKeyMVXDJODNTDKLTA-UHFFFAOYSA-N
MW462.84 g/mol
LogP5.02
Rot. Bonds5

About 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid

2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid (PubChem CID 71734676) has the molecular formula C25H15ClO7 and a molecular weight of 462.84 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid
PubChem CID71734676
Molecular FormulaC25H15ClO7
Molecular Weight462.84 g/mol
Exact Mass462.05
IUPAC Name2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid
SMILESO=C(O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H15ClO7/c26-16-3-1-2-14(10-16)4-9-18-19-11-20(25(30)31)21(27)12-22(19)33-24(18)15-5-7-17(8-6-15)32-13-23(28)29/h1-3,5-8,10-12,27H,13H2,(H,28,29)(H,30,31)
InChIKeyMVXDJODNTDKLTA-UHFFFAOYSA-N
XLogP5.02
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.84
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid (CID 71734676) is 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid is O=C(O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid?
The InChIKey is MVXDJODNTDKLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClO7/c26-16-3-1-2-14(10-16)4-9-18-19-11-20(25(30)31)21(27)12-22(19)33-24(18)15-5-7-17(8-6-15)32-13-23(28)29/h1-3,5-8,10-12,27H,13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid?
2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid has a molecular weight of 462.84 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethoxy)phenyl]-3-[2-(3-chlorophenyl)ethynyl]-6-hydroxy-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 71734676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).