1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one

C18H19ClO2 — CID 3653469

IUPAC1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(OCCCl)cc1)c1ccccc1
InChIInChI=1S/C18H19ClO2/c1-2-17(14-6-4-3-5-7-14)18(20)15-8-10-16(11-9-15)21-13-12-19/h3-11,17H,2,12-13H2,1H3
InChIKeyZUVNHKQPUCOXAA-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.68
Rot. Bonds7

About 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one

1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one (PubChem CID 3653469) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one
PubChem CID3653469
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one
SMILESCCC(C(=O)c1ccc(OCCCl)cc1)c1ccccc1
InChIInChI=1S/C18H19ClO2/c1-2-17(14-6-4-3-5-7-14)18(20)15-8-10-16(11-9-15)21-13-12-19/h3-11,17H,2,12-13H2,1H3
InChIKeyZUVNHKQPUCOXAA-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one 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 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one?
The IUPAC name of 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one (CID 3653469) is 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one is CCC(C(=O)c1ccc(OCCCl)cc1)c1ccccc1.
What is the InChIKey of 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one?
The InChIKey is ZUVNHKQPUCOXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-2-17(14-6-4-3-5-7-14)18(20)15-8-10-16(11-9-15)21-13-12-19/h3-11,17H,2,12-13H2,1H3.
What are the key properties of 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one?
1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one has a molecular weight of 302.80 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethoxy)phenyl]-2-phenylbutan-1-one is sourced from PubChem (CID 3653469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).