[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate

C24H19F3O3 — CID 7859860

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19F3O3/c1-15-3-7-17(8-4-15)21(28)22(18-9-5-16(2)6-10-18)30-23(29)19-11-13-20(14-12-19)24(25,26)27/h3-14,22H,1-2H3/t22-/m0/s1
InChIKeyXHIKXDSJOXGXFP-QFIPXVFZSA-N
MW412.41 g/mol
LogP6.10
Rot. Bonds5

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 7859860) has the molecular formula C24H19F3O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID7859860
Molecular FormulaC24H19F3O3
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H19F3O3/c1-15-3-7-17(8-4-15)21(28)22(18-9-5-16(2)6-10-18)30-23(29)19-11-13-20(14-12-19)24(25,26)27/h3-14,22H,1-2H3/t22-/m0/s1
InChIKeyXHIKXDSJOXGXFP-QFIPXVFZSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126189341
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126177869
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 7859860) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate is Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is XHIKXDSJOXGXFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19F3O3/c1-15-3-7-17(8-4-15)21(28)22(18-9-5-16(2)6-10-18)30-23(29)19-11-13-20(14-12-19)24(25,26)27/h3-14,22H,1-2H3/t22-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 412.41 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7859860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).