ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate

C13H14ClFO2 — CID 104503469

IUPACethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFO2/c1-4-17-13(16)9(3)8(2)11-6-5-10(15)7-12(11)14/h5-7H,4H2,1-3H3/b9-8-
InChIKeyIWOZVOQATXVHRR-HJWRWDBZSA-N
MW256.70 g/mol
LogP3.84
Rot. Bonds3

About ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate

ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate (PubChem CID 104503469) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate
PubChem CID104503469
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Nameethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFO2/c1-4-17-13(16)9(3)8(2)11-6-5-10(15)7-12(11)14/h5-7H,4H2,1-3H3/b9-8-
InChIKeyIWOZVOQATXVHRR-HJWRWDBZSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate 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

Ethyl (E)-3-(4-Chlorophenyl)acrylate
CID 5373977
Acrylic acid, 3-(o-chlorophenyl)-2-cyano-, ethyl ester
CID 641313
Methyl 2-chloro-alpha-cyanocinnamate
CID 709828
Methyl p-chlorocinnamate
CID 5314314
Dimethyl 2-[(2-chlorophenyl)methylidene]propanedioate
CID 24938354
Propanedioic acid, [(2-chlorophenyl)methylene]-, diethyl ester
CID 297307
Ethyl 2,6-dichlorocinnamate
CID 6010430
6-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxypyran-2-one
CID 10264719
Ethyl 2-(2-chlorobenzyl)acrylate
CID 69150705
Ethyl 3-(4-chlorophenyl)but-2-enoate
CID 1478889
Ethyl (2E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 5706328
Methyl 3-(4-chlorophenyl)-2-propenoate
CID 98955

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate (CID 104503469) is ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate is CCOC(=O)/C(C)=C(/C)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate?
The InChIKey is IWOZVOQATXVHRR-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-4-17-13(16)9(3)8(2)11-6-5-10(15)7-12(11)14/h5-7H,4H2,1-3H3/b9-8-.
What are the key properties of ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate?
ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate has a molecular weight of 256.70 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate is sourced from PubChem (CID 104503469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).