(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one

C19H15F3O2 — CID 162539732

IUPAC(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
SMILESCOc1ccc(C(=O)C[C@@H](C#Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O2/c1-24-17-11-8-15(9-12-17)18(23)13-16(19(20,21)22)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-12,16H,13H2,1H3/t16-/m1/s1
InChIKeyQFRISLVHLOCFRK-MRXNPFEDSA-N
MW332.32 g/mol
LogP4.50
Rot. Bonds4

About (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one

(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one (PubChem CID 162539732) has the molecular formula C19H15F3O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
PubChem CID162539732
Molecular FormulaC19H15F3O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
SMILESCOc1ccc(C(=O)C[C@@H](C#Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O2/c1-24-17-11-8-15(9-12-17)18(23)13-16(19(20,21)22)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-12,16H,13H2,1H3/t16-/m1/s1
InChIKeyQFRISLVHLOCFRK-MRXNPFEDSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539733
(3S)-5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539740
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
CID 3124431
(3R)-1-(2-aminophenyl)-3-(4-methoxyphenyl)-5-phenylpent-4-yn-1-one
CID 141145619
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
5-(4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759684

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one (CID 162539732) is (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one is COc1ccc(C(=O)C[C@@H](C#Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one?
The InChIKey is QFRISLVHLOCFRK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15F3O2/c1-24-17-11-8-15(9-12-17)18(23)13-16(19(20,21)22)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-12,16H,13H2,1H3/t16-/m1/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one?
(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one has a molecular weight of 332.32 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one is sourced from PubChem (CID 162539732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).