[(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate

C12H11ClO2 — CID 125475083

IUPAC[(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate
SMILESCC(=O)O/C=C/C(Cl)=C/c1ccccc1
InChIInChI=1S/C12H11ClO2/c1-10(14)15-8-7-12(13)9-11-5-3-2-4-6-11/h2-9H,1H3/b8-7+,12-9-
InChIKeyYRSYCCFWVXGKCY-GHYOLMRSSA-N
MW222.67 g/mol
LogP3.34
Rot. Bonds3

About [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate

[(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate (PubChem CID 125475083) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate
PubChem CID125475083
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name[(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate
SMILESCC(=O)O/C=C/C(Cl)=C/c1ccccc1
InChIInChI=1S/C12H11ClO2/c1-10(14)15-8-7-12(13)9-11-5-3-2-4-6-11/h2-9H,1H3/b8-7+,12-9-
InChIKeyYRSYCCFWVXGKCY-GHYOLMRSSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-chloro-2-phenylethenyl] acetate
CID 101229126
[(Z)-3-chloro-4-phenylbut-3-en-2-yl] acetate
CID 10823055
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
[(1E,3E)-3-acetyloxy-1,4-diphenylbuta-1,3-dien-2-yl] acetate
CID 102523704
(2E,4Z)-4-chloro-1-cyclopropyl-5-phenylpenta-2,4-dien-1-one
CID 19558961
(2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one
CID 19555226
(E)-2-chloro-3-phenylprop-2-enamide
CID 909679
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
chloroethene;ethenyl acetate;styrene
CID 87524858
acetyl chloride;benzaldehyde
CID 88812659
2-nitroethenylbenzene;2-phenylethenyl acetate
CID 157123844
but-2-enedioic acid;ethenyl acetate;styrene
CID 159833587

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate?
The IUPAC name of [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate (CID 125475083) is [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate is CC(=O)O/C=C/C(Cl)=C/c1ccccc1.
What is the InChIKey of [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate?
The InChIKey is YRSYCCFWVXGKCY-GHYOLMRSSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-10(14)15-8-7-12(13)9-11-5-3-2-4-6-11/h2-9H,1H3/b8-7+,12-9-.
What are the key properties of [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate?
[(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate has a molecular weight of 222.67 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-3-chloro-4-phenylbuta-1,3-dienyl] acetate is sourced from PubChem (CID 125475083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).