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'}

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Related Compounds

acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate
CID 174824248
calcium;acetic acid;1,2-dichloro-3-phenylbenzene;hydride
CID 174904130
acetic acid;1,2-dichloro-3-phenylbenzene;propanoic acid
CID 174506866
1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate
CID 174527584
CID 172733378
CID 172733378
(2-chloro-3-phenylphenyl) acetate
CID 54501671
1-(3-chloro-2-prop-2-enoxyphenyl)ethanone
CID 82078008
4-[3-(2,3-dichlorophenyl)phenyl]butan-2-one
CID 82540744
prop-2-enyl 3-phenylbenzoate
CID 22594829
prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
CID 70607922
4-[4-(2,3-dichlorophenyl)phenyl]-4-oxobutanoic acid
CID 21437985
1-[3-(2,3-dichlorophenyl)phenyl]propan-1-one
CID 55198842

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).