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

C25H19F3O2 — CID 118124480

IUPAC2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILESCC(=O)c1ccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C25H19F3O2/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/h2-11,13,19H,12,14H2,1H3
InChIKeyNDZSKINYKDJJIZ-UHFFFAOYSA-N
MW408.42 g/mol
LogP6.17
Rot. Bonds4

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

2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (PubChem CID 118124480) has the molecular formula C25H19F3O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
PubChem CID118124480
Molecular FormulaC25H19F3O2
Molecular Weight408.42 g/mol
Exact Mass408.13
IUPAC Name2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILESCC(=O)c1ccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C25H19F3O2/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/h2-11,13,19H,12,14H2,1H3
InChIKeyNDZSKINYKDJJIZ-UHFFFAOYSA-N
XLogP6.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (CID 118124480) is 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is CC(=O)c1ccc(CC2Cc3c(cccc3-c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is NDZSKINYKDJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O2/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/h2-11,13,19H,12,14H2,1H3.
What are the key properties of 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 408.42 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 118124480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).