[4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone

C18H18O3 — CID 88845639

IUPAC[4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone
SMILESCC1(C)OC1COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O3/c1-18(2)16(21-18)12-20-15-10-8-14(9-11-15)17(19)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3
InChIKeyZVUJKGIVIWXIBH-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.47
Rot. Bonds5

About [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone

[4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone (PubChem CID 88845639) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone
PubChem CID88845639
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name[4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone
SMILESCC1(C)OC1COc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18O3/c1-18(2)16(21-18)12-20-15-10-8-14(9-11-15)17(19)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3
InChIKeyZVUJKGIVIWXIBH-UHFFFAOYSA-N
XLogP3.47
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone (CID 88845639) is [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone is CC1(C)OC1COc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone?
The InChIKey is ZVUJKGIVIWXIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(2)16(21-18)12-20-15-10-8-14(9-11-15)17(19)13-6-4-3-5-7-13/h3-11,16H,12H2,1-2H3.
What are the key properties of [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone?
[4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone has a molecular weight of 282.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,3-dimethyloxiran-2-yl)methoxy]phenyl]-phenylmethanone is sourced from PubChem (CID 88845639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).