5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one

C18H15BrO2 — CID 153021469

IUPAC5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1CC(c2ccccc2)(C(Br)c2ccccc2)OC1=O
InChIInChI=1S/C18H15BrO2/c1-13-12-18(21-17(13)20,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14/h2-11,16H,1,12H2
InChIKeyVCACYUXUEIWWBL-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.52
Rot. Bonds3

About 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one

5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one (PubChem CID 153021469) has the molecular formula C18H15BrO2 and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one.

Molecular Properties

Compound Name5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one
PubChem CID153021469
Molecular FormulaC18H15BrO2
Molecular Weight343.22 g/mol
Exact Mass342.03
IUPAC Name5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one
SMILESC=C1CC(c2ccccc2)(C(Br)c2ccccc2)OC1=O
InChIInChI=1S/C18H15BrO2/c1-13-12-18(21-17(13)20,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14/h2-11,16H,1,12H2
InChIKeyVCACYUXUEIWWBL-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one?
The IUPAC name of 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one (CID 153021469) is 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one.
What is the SMILES notation for 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one?
The canonical SMILES for 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one is C=C1CC(c2ccccc2)(C(Br)c2ccccc2)OC1=O.
What is the InChIKey of 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one?
The InChIKey is VCACYUXUEIWWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2/c1-13-12-18(21-17(13)20,15-10-6-3-7-11-15)16(19)14-8-4-2-5-9-14/h2-11,16H,1,12H2.
What are the key properties of 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one?
5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one has a molecular weight of 343.22 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(phenyl)methyl]-3-methylidene-5-phenyloxolan-2-one is sourced from PubChem (CID 153021469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).