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

C20H12ClF3OS — CID 587200

IUPAC1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(-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
InChIKeyLURUFXJPLBZYNP-UHFFFAOYSA-N
MW392.83 g/mol
LogP6.98
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 587200) has the molecular formula C20H12ClF3OS and a molecular weight of 392.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID587200
Molecular FormulaC20H12ClF3OS
Molecular Weight392.83 g/mol
Exact Mass392.02
IUPAC Name1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(-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
InChIKeyLURUFXJPLBZYNP-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one (CID 587200) is 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one is O=C(C=Cc1cc(-c2ccccc2)c(C(F)(F)F)s1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is LURUFXJPLBZYNP-UHFFFAOYSA-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.
What are the key properties of 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one?
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 1-(4-chlorophenyl)-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 587200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).