(E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one

C21H21FO — CID 6089182

IUPAC(E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H21FO/c22-20-13-6-16(7-14-20)8-15-21(23)19-11-9-18(10-12-19)17-4-2-1-3-5-17/h6-15,17H,1-5H2/b15-8+
InChIKeyGMSVQGGWTSMJEB-OVCLIPMQSA-N
MW308.40 g/mol
LogP5.77
Rot. Bonds4

About (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 6089182) has the molecular formula C21H21FO and a molecular weight of 308.40 g/mol. Its IUPAC name is (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID6089182
Molecular FormulaC21H21FO
Molecular Weight308.40 g/mol
Exact Mass308.16
IUPAC Name(E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H21FO/c22-20-13-6-16(7-14-20)8-15-21(23)19-11-9-18(10-12-19)17-4-2-1-3-5-17/h6-15,17H,1-5H2/b15-8+
InChIKeyGMSVQGGWTSMJEB-OVCLIPMQSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 6089182) is (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is GMSVQGGWTSMJEB-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H21FO/c22-20-13-6-16(7-14-20)8-15-21(23)19-11-9-18(10-12-19)17-4-2-1-3-5-17/h6-15,17H,1-5H2/b15-8+.
What are the key properties of (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 308.40 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-cyclohexylphenyl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6089182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).