[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate

C20H21FO2 — CID 167189022

IUPAC[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(/C=C/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H21FO2/c1-20(2,3)19(22)23-18(16-10-12-17(21)13-11-16)14-9-15-7-5-4-6-8-15/h4-14,18H,1-3H3/b14-9+
InChIKeyCCJRLWYITLFZQP-NTEUORMPSA-N
MW312.38 g/mol
LogP5.17
Rot. Bonds4

About [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate

[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate (PubChem CID 167189022) has the molecular formula C20H21FO2 and a molecular weight of 312.38 g/mol. Its IUPAC name is [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate
PubChem CID167189022
Molecular FormulaC20H21FO2
Molecular Weight312.38 g/mol
Exact Mass312.15
IUPAC Name[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(/C=C/c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H21FO2/c1-20(2,3)19(22)23-18(16-10-12-17(21)13-11-16)14-9-15-7-5-4-6-8-15/h4-14,18H,1-3H3/b14-9+
InChIKeyCCJRLWYITLFZQP-NTEUORMPSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate 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

[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
CID 101260855
[2-[(E)-1-acetyloxy-3-(4-fluorophenyl)prop-2-enyl]phenyl] acetate
CID 118481864
[(E)-1-methoxy-3-phenylprop-2-enyl]benzene
CID 10353588
tert-butyl-[(E)-1,3-diphenylprop-2-enoxy]-diphenylsilane
CID 135009658
1-fluoro-4-[(E,3R)-3-phenylbut-1-enyl]benzene
CID 177383855
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
[(E)-1,3-diphenylprop-2-enyl] dihydrogen phosphate
CID 175349156
(S)-(4-fluorophenyl)-[methoxy-[(E)-2-phenylethenyl]phosphoryl]methanol
CID 11889442
N'-[(E,1R)-3-(4-fluorophenyl)-1-phenylprop-2-enyl]acetohydrazide
CID 177394133
[(E,1R)-1-ethoxy-3-phenylprop-2-enyl]benzene
CID 100939369
[(E,1R)-1-(2-methylphenyl)-3-phenylprop-2-enyl] acetate
CID 118487629
(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
CID 153310935

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate (CID 167189022) is [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(/C=C/c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is CCJRLWYITLFZQP-NTEUORMPSA-N. The full InChI is InChI=1S/C20H21FO2/c1-20(2,3)19(22)23-18(16-10-12-17(21)13-11-16)14-9-15-7-5-4-6-8-15/h4-14,18H,1-3H3/b14-9+.
What are the key properties of [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate?
[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 312.38 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 167189022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).