(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one

C20H12ClF3O — CID 56945756

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)c1ccc2ccccc2c1
InChIInChI=1S/C20H12ClF3O/c21-18-9-5-13(11-17(18)20(22,23)24)6-10-19(25)16-8-7-14-3-1-2-4-15(14)12-16/h1-12H/b10-6+
InChIKeyZXYOBMANDDSPJP-UXBLZVDNSA-N
MW360.76 g/mol
LogP6.41
Rot. Bonds3

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 56945756) has the molecular formula C20H12ClF3O and a molecular weight of 360.76 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID56945756
Molecular FormulaC20H12ClF3O
Molecular Weight360.76 g/mol
Exact Mass360.05
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)c1ccc2ccccc2c1
InChIInChI=1S/C20H12ClF3O/c21-18-9-5-13(11-17(18)20(22,23)24)6-10-19(25)16-8-7-14-3-1-2-4-15(14)12-16/h1-12H/b10-6+
InChIKeyZXYOBMANDDSPJP-UXBLZVDNSA-N
XLogP6.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.76
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one (CID 56945756) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)c1ccc2ccccc2c1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is ZXYOBMANDDSPJP-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H12ClF3O/c21-18-9-5-13(11-17(18)20(22,23)24)6-10-19(25)16-8-7-14-3-1-2-4-15(14)12-16/h1-12H/b10-6+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 360.76 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 56945756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).