(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one

C17H13F3O2 — CID 23345818

IUPAC(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESO=C(Cc1ccccc1)/C(=C/O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3O2/c18-17(19,20)14-8-4-7-13(10-14)15(11-21)16(22)9-12-5-2-1-3-6-12/h1-8,10-11,21H,9H2/b15-11+
InChIKeyGECGEYVQNQQTQY-RVDMUPIBSA-N
MW306.28 g/mol
LogP4.42
Rot. Bonds4

About (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one

(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 23345818) has the molecular formula C17H13F3O2 and a molecular weight of 306.28 g/mol. Its IUPAC name is (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID23345818
Molecular FormulaC17H13F3O2
Molecular Weight306.28 g/mol
Exact Mass306.09
IUPAC Name(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESO=C(Cc1ccccc1)/C(=C/O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3O2/c18-17(19,20)14-8-4-7-13(10-14)15(11-21)16(22)9-12-5-2-1-3-6-12/h1-8,10-11,21H,9H2/b15-11+
InChIKeyGECGEYVQNQQTQY-RVDMUPIBSA-N
XLogP4.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 19020460
(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 12931828
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
(E)-3-(furan-2-yl)-2-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 100735360
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one (CID 23345818) is (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one is O=C(Cc1ccccc1)/C(=C/O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is GECGEYVQNQQTQY-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H13F3O2/c18-17(19,20)14-8-4-7-13(10-14)15(11-21)16(22)9-12-5-2-1-3-6-12/h1-8,10-11,21H,9H2/b15-11+.
What are the key properties of (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
(E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 306.28 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-1-phenyl-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 23345818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).