(E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one

C20H12ClF3OS — CID 5372497

IUPAC(E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF3OS/c21-15-8-6-14(7-9-15)18(25)11-10-16-12-17(13-4-2-1-3-5-13)19(26-16)20(22,23)24/h1-12H/b11-10+
InChIKeyLURUFXJPLBZYNP-ZHACJKMWSA-N
MW392.83 g/mol
LogP6.98
Rot. Bonds4

About (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 5372497) has the molecular formula C20H12ClF3OS and a molecular weight of 392.83 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID5372497
Molecular FormulaC20H12ClF3OS
Molecular Weight392.83 g/mol
Exact Mass392.02
IUPAC Name(E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF3OS/c21-15-8-6-14(7-9-15)18(25)11-10-16-12-17(13-4-2-1-3-5-13)19(26-16)20(22,23)24/h1-12H/b11-10+
InChIKeyLURUFXJPLBZYNP-ZHACJKMWSA-N
XLogP6.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.83
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 52946899
(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 52947878
5-(4-Chlorophenyl)thiophene-2-carbaldehyde
CID 2763585
1-(5-(4-Chlorophenyl)-2-thienyl)ethanone
CID 2763587
6-Chloro-3-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylidene]thiochromen-4-one
CID 2740444
(E)-1-(5-chlorothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7946925
(2E)-1-(5-Chlorothiophen-2-yl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19556945
(5R)-3-(1-benzothiophen-2-yl)-5-(4-chlorophenyl)cyclohex-2-en-1-one
CID 44143806
(2-Chlorophenyl)-[3-(3-phenylphenyl)thiophen-2-yl]methanone
CID 145982910
[3-(4-Tert-butylphenyl)thiophen-2-yl]-(2-chlorophenyl)methanone
CID 145989633
(2-Chlorophenyl)-[3-(3-chlorophenyl)thiophen-2-yl]methanone
CID 145991424
(2-Chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 145993067

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one (CID 5372497) is (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one is O=C(/C=C/c1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is LURUFXJPLBZYNP-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H12ClF3OS/c21-15-8-6-14(7-9-15)18(25)11-10-16-12-17(13-4-2-1-3-5-13)19(26-16)20(22,23)24/h1-12H/b11-10+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 392.83 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 5372497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).