3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one

C29H19F3O — CID 134854314

IUPAC3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one
SMILESO=C1c2ccc(C(F)(F)F)cc2C(=C(c2ccccc2)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C29H19F3O/c30-29(31,32)22-16-17-23-24(18-22)27(26(28(23)33)21-14-8-3-9-15-21)25(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-18,26H
InChIKeyWYJQHTSFOPFYJZ-UHFFFAOYSA-N
MW440.46 g/mol
LogP7.64
Rot. Bonds3

About 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one

3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one (PubChem CID 134854314) has the molecular formula C29H19F3O and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one.

Molecular Properties

Compound Name3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one
PubChem CID134854314
Molecular FormulaC29H19F3O
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one
SMILESO=C1c2ccc(C(F)(F)F)cc2C(=C(c2ccccc2)c2ccccc2)C1c1ccccc1
InChIInChI=1S/C29H19F3O/c30-29(31,32)22-16-17-23-24(18-22)27(26(28(23)33)21-14-8-3-9-15-21)25(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-18,26H
InChIKeyWYJQHTSFOPFYJZ-UHFFFAOYSA-N
XLogP7.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenyl)-5-(trifluoromethyl)indene-1,3-dione
CID 154353850
5-fluoro-2-phenylindene-1,3-dione
CID 3043662
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
2-phenyl-4-(trifluoromethyl)benzenesulfinic acid
CID 174890866
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl benzoate
CID 59778054
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
phenyl-[(2S,3R)-3-[4-(trifluoromethyl)phenyl]oxiran-2-yl]methanone
CID 16753146
3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne
CID 102229847
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 5435305
4-benzoyl-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 4218140
[3,5-bis(trifluoromethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 44765726

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one?
The IUPAC name of 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one (CID 134854314) is 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one.
What is the SMILES notation for 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one?
The canonical SMILES for 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one is O=C1c2ccc(C(F)(F)F)cc2C(=C(c2ccccc2)c2ccccc2)C1c1ccccc1.
What is the InChIKey of 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one?
The InChIKey is WYJQHTSFOPFYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3O/c30-29(31,32)22-16-17-23-24(18-22)27(26(28(23)33)21-14-8-3-9-15-21)25(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-18,26H.
What are the key properties of 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one?
3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one has a molecular weight of 440.46 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one is sourced from PubChem (CID 134854314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).