3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

C16H11ClO3 — CID 2731734

IUPAC3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C(CC1OC(=O)c2ccccc21)c1ccccc1Cl
InChIInChI=1S/C16H11ClO3/c17-13-8-4-3-7-12(13)14(18)9-15-10-5-1-2-6-11(10)16(19)20-15/h1-8,15H,9H2
InChIKeyQKEJRCQEEKMINS-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.82
Rot. Bonds3

About 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 2731734) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID2731734
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C(CC1OC(=O)c2ccccc21)c1ccccc1Cl
InChIInChI=1S/C16H11ClO3/c17-13-8-4-3-7-12(13)14(18)9-15-10-5-1-2-6-11(10)16(19)20-15/h1-8,15H,9H2
InChIKeyQKEJRCQEEKMINS-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one (CID 2731734) is 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is O=C(CC1OC(=O)c2ccccc21)c1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is QKEJRCQEEKMINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c17-13-8-4-3-7-12(13)14(18)9-15-10-5-1-2-6-11(10)16(19)20-15/h1-8,15H,9H2.
What are the key properties of 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 286.71 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 2731734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).