[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate

C18H17ClO2 — CID 102243525

IUPAC[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate
SMILESCC(=O)OCC/C=C(\c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO2/c1-14(20)21-13-5-8-18(15-6-3-2-4-7-15)16-9-11-17(19)12-10-16/h2-4,6-12H,5,13H2,1H3/b18-8+
InChIKeyDRNFKXPWTZAULT-QGMBQPNBSA-N
MW300.79 g/mol
LogP4.72
Rot. Bonds5

About [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate

[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate (PubChem CID 102243525) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate
PubChem CID102243525
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate
SMILESCC(=O)OCC/C=C(\c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO2/c1-14(20)21-13-5-8-18(15-6-3-2-4-7-15)16-9-11-17(19)12-10-16/h2-4,6-12H,5,13H2,1H3/b18-8+
InChIKeyDRNFKXPWTZAULT-QGMBQPNBSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-4-(4-chlorophenyl)-4-phenylbut-3-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

Related Compounds

[(3E)-4-phenylhexa-3,5-dienyl] acetate
CID 102287697
(Z)-3-(4-chlorophenyl)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 20838904
1-chloro-4-[(E)-4-(2-methylphenyl)-1-phenylbut-1-enyl]benzene
CID 101266907
1-chloro-4-[4-(4-methoxyphenyl)-1-phenylbut-1-enyl]benzene
CID 71377877
[(E)-4-phenylpent-3-enyl] hydrogen carbonate
CID 70193695
3,3-bis(4-chlorophenyl)prop-2-enyl 3-oxobutanoate
CID 102035567
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712
1-chloro-4-(3,3-diphenylprop-2-enyl)benzene
CID 174797148
5-phenyl-5-(4-propan-2-ylphenyl)pent-4-enoic acid
CID 57178273
[2-(acetyloxymethyl)-3,3-bis(4-chlorophenyl)prop-2-enyl] acetate
CID 102045286
propyl acetate;propyl benzoate
CID 123140515
[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
CID 101049476

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate?
The IUPAC name of [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate (CID 102243525) is [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate.
What is the SMILES notation for [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate?
The canonical SMILES for [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate is CC(=O)OCC/C=C(\c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate?
The InChIKey is DRNFKXPWTZAULT-QGMBQPNBSA-N. The full InChI is InChI=1S/C18H17ClO2/c1-14(20)21-13-5-8-18(15-6-3-2-4-7-15)16-9-11-17(19)12-10-16/h2-4,6-12H,5,13H2,1H3/b18-8+.
What are the key properties of [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate?
[(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate has a molecular weight of 300.79 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-chlorophenyl)-4-phenylbut-3-enyl] acetate is sourced from PubChem (CID 102243525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).