2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one

C25H20F3NO — CID 123486508

IUPAC2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILES[H]/N=C(\C)c1ccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C25H20F3NO/c1-15(29)17-10-8-16(9-11-17)12-19-14-23-21(6-3-7-22(23)24(19)30)18-4-2-5-20(13-18)25(26,27)28/h2-11,13,19,29H,12,14H2,1H3/b29-15+
InChIKeyVKVQEQBJLGIMPK-WKULSOCRSA-N
MW407.44 g/mol
LogP6.36
Rot. Bonds4

About 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one

2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (PubChem CID 123486508) has the molecular formula C25H20F3NO and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
PubChem CID123486508
Molecular FormulaC25H20F3NO
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILES[H]/N=C(\C)c1ccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C25H20F3NO/c1-15(29)17-10-8-16(9-11-17)12-19-14-23-21(6-3-7-22(23)24(19)30)18-4-2-5-20(13-18)25(26,27)28/h2-11,13,19,29H,12,14H2,1H3/b29-15+
InChIKeyVKVQEQBJLGIMPK-WKULSOCRSA-N
XLogP6.36
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Difezon
CID 5375071
2-(Diphenylacetyl)-1,3-indandione 1-hydrazone
CID 92993
1-[4-(Trifluoromethyl)phenyl]fluoren-9-one
CID 135034559
3-Imino-2-phenyl-1-indanone
CID 2828498
Acetone, DAIH derivative
CID 6507968
(3Z)-2-(Diphenylacetyl)-3-[(2E)-ethylidenehydrazinylidene]-2,3-dihydro-1H-inden-1-one
CID 14345457
(3Z)-3-(Cyclohexylidenehydrazinylidene)-2-(diphenylacetyl)-2,3-dihydro-1H-inden-1-one
CID 71312376
Cyclohexanone, DAIH derivative
CID 117064317
Crotonaldehyde, DAIH derivative
CID 126455883
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 71541514
2-[2-(2-fluorophenyl)-6-methyl-3H-inden-1-yl]-6-methyl-2,3-dihydroinden-1-one
CID 73212085
3-Benzhydrylidene-2-phenyl-5-(trifluoromethyl)inden-1-one
CID 134854314

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (CID 123486508) is 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is [H]/N=C(\C)c1ccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is VKVQEQBJLGIMPK-WKULSOCRSA-N. The full InChI is InChI=1S/C25H20F3NO/c1-15(29)17-10-8-16(9-11-17)12-19-14-23-21(6-3-7-22(23)24(19)30)18-4-2-5-20(13-18)25(26,27)28/h2-11,13,19,29H,12,14H2,1H3/b29-15+.
What are the key properties of 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 407.44 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethanimidoylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 123486508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).