[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
SMILESCC1=CC(=C(C=C1C)C(=O)COC(=O)/C=C/C2=C(C=CC=C2Cl)F)C
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
MW360.80 g/mol
LogP5.40
Rot. Bonds6

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 360.80 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 Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESCC1=CC(=C(C=C1C)C(=O)COC(=O)/C=C/C2=C(C=CC=C2Cl)F)C
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
XLogP5.40
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity507

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.80
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 CC1=CC(=C(C=C1C)C(=O)COC(=O)/C=C/C2=C(C=CC=C2Cl)F)C.
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 360.80 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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).