3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one

C15H11ClO2 — CID 86305943

IUPAC3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(C(Cl)c2ccccc2)c2ccccc21
InChIInChI=1S/C15H11ClO2/c16-13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)15(17)18-14/h1-9,13-14H
InChIKeyDEPDKDGXQSSWDS-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.88
Rot. Bonds2

About 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one

3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one (PubChem CID 86305943) has the molecular formula C15H11ClO2 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one
PubChem CID86305943
Molecular FormulaC15H11ClO2
Molecular Weight258.70 g/mol
Exact Mass258.04
IUPAC Name3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(C(Cl)c2ccccc2)c2ccccc21
InChIInChI=1S/C15H11ClO2/c16-13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)15(17)18-14/h1-9,13-14H
InChIKeyDEPDKDGXQSSWDS-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
3-(2-chloro-2-phenylethyl)-3H-2-benzofuran-1-one
CID 15255317
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
3-(1-hydroxypentyl)-3H-2-benzofuran-1-one
CID 11063962
(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
CID 6933795
(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
CID 19988374
(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide
CID 175507465
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
3-[hydroxy-(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 3261908

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one (CID 86305943) is 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one is O=C1OC(C(Cl)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one?
The InChIKey is DEPDKDGXQSSWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2/c16-13(10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)15(17)18-14/h1-9,13-14H.
What are the key properties of 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one?
3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one has a molecular weight of 258.70 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(phenyl)methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 86305943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).