[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate

C11H10Cl2O2 — CID 102379115

IUPAC[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(Cl)(Cl)/C=C/c1ccccc1
InChIInChI=1S/C11H10Cl2O2/c1-9(14)15-11(12,13)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKeyIFXUTTCNPLHWHU-BQYQJAHWSA-N
MW245.11 g/mol
LogP3.39
Rot. Bonds3

About [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate

[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate (PubChem CID 102379115) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.11 g/mol. Its IUPAC name is [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
PubChem CID102379115
Molecular FormulaC11H10Cl2O2
Molecular Weight245.11 g/mol
Exact Mass244.01
IUPAC Name[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(Cl)(Cl)/C=C/c1ccccc1
InChIInChI=1S/C11H10Cl2O2/c1-9(14)15-11(12,13)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChIKeyIFXUTTCNPLHWHU-BQYQJAHWSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S)-1,1,1-trichloro-4-phenylbut-3-en-2-yl] acetate
CID 11808513
acetic acid;stilbene
CID 172803728
trichloromethyl 4-phenylbut-3-enoate
CID 142695705
[(3R,4R,5E)-4-hydroxy-4-methyl-6-phenylhexa-1,5-dien-3-yl] acetate
CID 101235920
ethyl acetate;stilbene
CID 159556390
acetyl 3-phenylprop-2-enoate
CID 57206996
[2,2,2-trichloro-1-[(E)-4-phenylbut-3-en-2-yl]oxyethyl] acetate
CID 101000329
benzoic acid;tert-butyl acetate
CID 143820890
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
(E)-2-ethenyl-2-methyl-4-phenylbut-3-enoic acid
CID 13110783
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637

Frequently Asked Questions

What is the IUPAC name of [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate?
The IUPAC name of [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate (CID 102379115) is [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate?
The canonical SMILES for [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate is CC(=O)OC(Cl)(Cl)/C=C/c1ccccc1.
What is the InChIKey of [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate?
The InChIKey is IFXUTTCNPLHWHU-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-9(14)15-11(12,13)8-7-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+.
What are the key properties of [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate?
[(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate has a molecular weight of 245.11 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1-dichloro-3-phenylprop-2-enyl] acetate is sourced from PubChem (CID 102379115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).