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

C25H18ClF3O2 — CID 118124486

IUPAC2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILESCC(=O)c1ccc(CC2Cc3c(cccc3-c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C25H18ClF3O2/c1-14(30)16-7-5-15(6-8-16)11-18-12-21-19(3-2-4-20(21)24(18)31)17-9-10-23(26)22(13-17)25(27,28)29/h2-10,13,18H,11-12H2,1H3
InChIKeyLDISKSFQNCJCDK-UHFFFAOYSA-N
MW442.86 g/mol
LogP6.83
Rot. Bonds4

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

2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (PubChem CID 118124486) has the molecular formula C25H18ClF3O2 and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
PubChem CID118124486
Molecular FormulaC25H18ClF3O2
Molecular Weight442.86 g/mol
Exact Mass442.09
IUPAC Name2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILESCC(=O)c1ccc(CC2Cc3c(cccc3-c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C25H18ClF3O2/c1-14(30)16-7-5-15(6-8-16)11-18-12-21-19(3-2-4-20(21)24(18)31)17-9-10-23(26)22(13-17)25(27,28)29/h2-10,13,18H,11-12H2,1H3
InChIKeyLDISKSFQNCJCDK-UHFFFAOYSA-N
XLogP6.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one;bis(2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one);2-[(4-acetylphenyl)methyl]-4-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one;2-[(4-acetylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 158151315
2-[(4-acetylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
CID 118124480
3-[[3-oxo-7-[3-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]methyl]benzoic acid
CID 86279711
1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxyphenyl]ethanone
CID 170759695
1-[4-(2,5-dichlorophenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647095
1-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]ethanone
CID 118807758
4-acetyl-N-[4-chloro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3712416
1-[4-chloro-3-(4-fluorophenyl)phenyl]ethanone
CID 82541260
1-[4-(2,3-dimethylphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647081
1-[4-[2-[4-[2-(4-acetylphenyl)phenyl]phenyl]phenyl]phenyl]ethanone
CID 25259117
2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid
CID 166398751
1-[4-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647106

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (CID 118124486) is 2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is CC(=O)c1ccc(CC2Cc3c(cccc3-c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is LDISKSFQNCJCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3O2/c1-14(30)16-7-5-15(6-8-16)11-18-12-21-19(3-2-4-20(21)24(18)31)17-9-10-23(26)22(13-17)25(27,28)29/h2-10,13,18H,11-12H2,1H3.
What are the key properties of 2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
2-[(4-acetylphenyl)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 442.86 g/mol, XLogP of 6.83, 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-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 118124486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).