1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone

C31H20Cl2O3 — CID 58754918

IUPAC1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c(-c3ccccc3Cl)oc3c(C#Cc4ccccc4Cl)cc(CO)cc23)cc1
InChIInChI=1S/C31H20Cl2O3/c1-19(35)21-10-13-23(14-11-21)29-26-17-20(18-34)16-24(15-12-22-6-2-4-8-27(22)32)30(26)36-31(29)25-7-3-5-9-28(25)33/h2-11,13-14,16-17,34H,18H2,1H3
InChIKeyGOKGYXSFSSUGLW-UHFFFAOYSA-N
MW511.40 g/mol
LogP8.17
Rot. Bonds4

About 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone

1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone (PubChem CID 58754918) has the molecular formula C31H20Cl2O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone
PubChem CID58754918
Molecular FormulaC31H20Cl2O3
Molecular Weight511.40 g/mol
Exact Mass510.08
IUPAC Name1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c(-c3ccccc3Cl)oc3c(C#Cc4ccccc4Cl)cc(CO)cc23)cc1
InChIInChI=1S/C31H20Cl2O3/c1-19(35)21-10-13-23(14-11-21)29-26-17-20(18-34)16-24(15-12-22-6-2-4-8-27(22)32)30(26)36-31(29)25-7-3-5-9-28(25)33/h2-11,13-14,16-17,34H,18H2,1H3
InChIKeyGOKGYXSFSSUGLW-UHFFFAOYSA-N
XLogP8.17
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone (CID 58754918) is 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone is CC(=O)c1ccc(-c2c(-c3ccccc3Cl)oc3c(C#Cc4ccccc4Cl)cc(CO)cc23)cc1.
What is the InChIKey of 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone?
The InChIKey is GOKGYXSFSSUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Cl2O3/c1-19(35)21-10-13-23(14-11-21)29-26-17-20(18-34)16-24(15-12-22-6-2-4-8-27(22)32)30(26)36-31(29)25-7-3-5-9-28(25)33/h2-11,13-14,16-17,34H,18H2,1H3.
What are the key properties of 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone?
1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone has a molecular weight of 511.40 g/mol, XLogP of 8.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenyl)-7-[2-(2-chlorophenyl)ethynyl]-5-(hydroxymethyl)-1-benzofuran-3-yl]phenyl]ethanone is sourced from PubChem (CID 58754918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).