[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate

C23H18F2O3 — CID 7725581

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2c(F)cccc2F)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H18F2O3/c1-14-6-10-16(11-7-14)21(26)22(17-12-8-15(2)9-13-17)28-23(27)20-18(24)4-3-5-19(20)25/h3-13,22H,1-2H3/t22-/m0/s1
InChIKeyHWIIQQYFLZVKOK-QFIPXVFZSA-N
MW380.39 g/mol
LogP5.36
Rot. Bonds5

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 7725581) has the molecular formula C23H18F2O3 and a molecular weight of 380.39 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID7725581
Molecular FormulaC23H18F2O3
Molecular Weight380.39 g/mol
Exact Mass380.12
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2c(F)cccc2F)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H18F2O3/c1-14-6-10-16(11-7-14)21(26)22(17-12-8-15(2)9-13-17)28-23(27)20-18(24)4-3-5-19(20)25/h3-13,22H,1-2H3/t22-/m0/s1
InChIKeyHWIIQQYFLZVKOK-QFIPXVFZSA-N
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(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] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[(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-methylthiophene-2-carboxylate
CID 2413613
[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4830617
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate (CID 7725581) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate is Cc1ccc(C(=O)[C@@H](OC(=O)c2c(F)cccc2F)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is HWIIQQYFLZVKOK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18F2O3/c1-14-6-10-16(11-7-14)21(26)22(17-12-8-15(2)9-13-17)28-23(27)20-18(24)4-3-5-19(20)25/h3-13,22H,1-2H3/t22-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 380.39 g/mol, XLogP of 5.36, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 7725581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).