2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one

C26H21F3O2 — CID 118124485

IUPAC2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILESCC(=O)c1ccc(CC2Cc3c(cccc3-c3cc(C)cc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C26H21F3O2/c1-15-10-19(13-21(11-15)26(27,28)29)22-4-3-5-23-24(22)14-20(25(23)31)12-17-6-8-18(9-7-17)16(2)30/h3-11,13,20H,12,14H2,1-2H3
InChIKeyGUOUNYQPNWYVLB-UHFFFAOYSA-N
MW422.45 g/mol
LogP6.48
Rot. Bonds4

About 2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one

2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (PubChem CID 118124485) has the molecular formula C26H21F3O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
PubChem CID118124485
Molecular FormulaC26H21F3O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one
SMILESCC(=O)c1ccc(CC2Cc3c(cccc3-c3cc(C)cc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C26H21F3O2/c1-15-10-19(13-21(11-15)26(27,28)29)22-4-3-5-23-24(22)14-20(25(23)31)12-17-6-8-18(9-7-17)16(2)30/h3-11,13,20H,12,14H2,1-2H3
InChIKeyGUOUNYQPNWYVLB-UHFFFAOYSA-N
XLogP6.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.48
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-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one (CID 118124485) is 2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is CC(=O)c1ccc(CC2Cc3c(cccc3-c3cc(C)cc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is GUOUNYQPNWYVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O2/c1-15-10-19(13-21(11-15)26(27,28)29)22-4-3-5-23-24(22)14-20(25(23)31)12-17-6-8-18(9-7-17)16(2)30/h3-11,13,20H,12,14H2,1-2H3.
What are the key properties of 2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one?
2-[(4-acetylphenyl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 422.45 g/mol, XLogP of 6.48, 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-methyl-5-(trifluoromethyl)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 118124485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).