[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

C20H18ClFO3 — CID 7736333

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCc1cc(C)c(C(=O)COC(=O)/C=C/c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C20H18ClFO3/c1-12-9-14(3)16(10-13(12)2)19(23)11-25-20(24)8-7-15-17(21)5-4-6-18(15)22/h4-10H,11H2,1-3H3/b8-7+
InChIKeyGUTOYVCAAZHSCQ-BQYQJAHWSA-N
MW360.81 g/mol
LogP4.84
Rot. Bonds5

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 7736333) has the molecular formula C20H18ClFO3 and a molecular weight of 360.81 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID7736333
Molecular FormulaC20H18ClFO3
Molecular Weight360.81 g/mol
Exact Mass360.09
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCc1cc(C)c(C(=O)COC(=O)/C=C/c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C20H18ClFO3/c1-12-9-14(3)16(10-13(12)2)19(23)11-25-20(24)8-7-15-17(21)5-4-6-18(15)22/h4-10H,11H2,1-3H3/b8-7+
InChIKeyGUTOYVCAAZHSCQ-BQYQJAHWSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-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

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 5061427
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 27775721
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736387
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 16617544
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997303
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7709550
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 7736333) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is Cc1cc(C)c(C(=O)COC(=O)/C=C/c2c(F)cccc2Cl)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is GUTOYVCAAZHSCQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18ClFO3/c1-12-9-14(3)16(10-13(12)2)19(23)11-25-20(24)8-7-15-17(21)5-4-6-18(15)22/h4-10H,11H2,1-3H3/b8-7+.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 360.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7736333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).