1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate

C17H16Cl2O2 — CID 175275718

IUPAC1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate
SMILESC=CCOC(C)=O.Clc1cccc(-c2ccccc2)c1Cl
InChIInChI=1S/C12H8Cl2.C5H8O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-3-4-7-5(2)6/h1-8H;3H,1,4H2,2H3
InChIKeyXWCLWPMMRAEHEQ-UHFFFAOYSA-N
MW323.22 g/mol
LogP5.40
Rot. Bonds3

About 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate

1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate (PubChem CID 175275718) has the molecular formula C17H16Cl2O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate.

Molecular Properties

Compound Name1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate
PubChem CID175275718
Molecular FormulaC17H16Cl2O2
Molecular Weight323.22 g/mol
Exact Mass322.05
IUPAC Name1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate
SMILESC=CCOC(C)=O.Clc1cccc(-c2ccccc2)c1Cl
InChIInChI=1S/C12H8Cl2.C5H8O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-3-4-7-5(2)6/h1-8H;3H,1,4H2,2H3
InChIKeyXWCLWPMMRAEHEQ-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.22
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate 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 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate?
The IUPAC name of 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate (CID 175275718) is 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate.
What is the SMILES notation for 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate?
The canonical SMILES for 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate is C=CCOC(C)=O.Clc1cccc(-c2ccccc2)c1Cl.
What is the InChIKey of 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate?
The InChIKey is XWCLWPMMRAEHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2.C5H8O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-3-4-7-5(2)6/h1-8H;3H,1,4H2,2H3.
What are the key properties of 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate?
1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate has a molecular weight of 323.22 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate is sourced from PubChem (CID 175275718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).