ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate

C21H21FO2 — CID 138978200

IUPACethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C\C(=C/c1ccc(F)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H21FO2/c1-4-24-21(23)12-9-19(14-17-6-10-20(22)11-7-17)18-8-5-15(2)16(3)13-18/h5-14H,4H2,1-3H3/b12-9-,19-14+
InChIKeyZCLXDAHSBGIUHP-IFNZCMHPSA-N
MW324.40 g/mol
LogP5.10
Rot. Bonds5

About ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate

ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate (PubChem CID 138978200) has the molecular formula C21H21FO2 and a molecular weight of 324.40 g/mol. Its IUPAC name is ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate
PubChem CID138978200
Molecular FormulaC21H21FO2
Molecular Weight324.40 g/mol
Exact Mass324.15
IUPAC Nameethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C\C(=C/c1ccc(F)cc1)c1ccc(C)c(C)c1
InChIInChI=1S/C21H21FO2/c1-4-24-21(23)12-9-19(14-17-6-10-20(22)11-7-17)18-8-5-15(2)16(3)13-18/h5-14H,4H2,1-3H3/b12-9-,19-14+
InChIKeyZCLXDAHSBGIUHP-IFNZCMHPSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate 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-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
CID 73413130
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 2-(4-fluorobenzoyl)iminoacetate
CID 10889516
ethyl (E)-3-(5-fluoro-2-methoxyphenyl)prop-2-enoate
CID 10537093
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
CID 152843562
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate (CID 138978200) is ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate is CCOC(=O)/C=C\C(=C/c1ccc(F)cc1)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate?
The InChIKey is ZCLXDAHSBGIUHP-IFNZCMHPSA-N. The full InChI is InChI=1S/C21H21FO2/c1-4-24-21(23)12-9-19(14-17-6-10-20(22)11-7-17)18-8-5-15(2)16(3)13-18/h5-14H,4H2,1-3H3/b12-9-,19-14+.
What are the key properties of ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate?
ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate has a molecular weight of 324.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-4-(3,4-dimethylphenyl)-5-(4-fluorophenyl)penta-2,4-dienoate is sourced from PubChem (CID 138978200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).