(3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one

C15H12ClF3O — CID 142461476

IUPAC(3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one
SMILESC=C/C=C(\C(=C)C(F)(F)F)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF3O/c1-3-4-13(10(2)15(17,18)19)14(20)9-11-5-7-12(16)8-6-11/h3-8H,1-2,9H2/b13-4+
InChIKeyOLKMLEGHIGFWRB-YIXHJXPBSA-N
MW300.71 g/mol
LogP4.68
Rot. Bonds5

About (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one

(3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one (PubChem CID 142461476) has the molecular formula C15H12ClF3O and a molecular weight of 300.71 g/mol. Its IUPAC name is (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one
PubChem CID142461476
Molecular FormulaC15H12ClF3O
Molecular Weight300.71 g/mol
Exact Mass300.05
IUPAC Name(3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one
SMILESC=C/C=C(\C(=C)C(F)(F)F)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF3O/c1-3-4-13(10(2)15(17,18)19)14(20)9-11-5-7-12(16)8-6-11/h3-8H,1-2,9H2/b13-4+
InChIKeyOLKMLEGHIGFWRB-YIXHJXPBSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one?
The IUPAC name of (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one (CID 142461476) is (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one is C=C/C=C(\C(=C)C(F)(F)F)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one?
The InChIKey is OLKMLEGHIGFWRB-YIXHJXPBSA-N. The full InChI is InChI=1S/C15H12ClF3O/c1-3-4-13(10(2)15(17,18)19)14(20)9-11-5-7-12(16)8-6-11/h3-8H,1-2,9H2/b13-4+.
What are the key properties of (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one?
(3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one has a molecular weight of 300.71 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-chlorophenyl)-3-(3,3,3-trifluoroprop-1-en-2-yl)hexa-3,5-dien-2-one is sourced from PubChem (CID 142461476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).