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

C23H19FO3 — CID 7873233

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2F)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19FO3/c1-15-7-11-17(12-8-15)21(25)22(18-13-9-16(2)10-14-18)27-23(26)19-5-3-4-6-20(19)24/h3-14,22H,1-2H3/t22-/m0/s1
InChIKeyNWXRYQLUIJYWCK-QFIPXVFZSA-N
MW362.40 g/mol
LogP5.22
Rot. Bonds5

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

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 7873233) has the molecular formula C23H19FO3 and a molecular weight of 362.40 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
PubChem CID7873233
Molecular FormulaC23H19FO3
Molecular Weight362.40 g/mol
Exact Mass362.13
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2F)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19FO3/c1-15-7-11-17(12-8-15)21(25)22(18-13-9-16(2)10-14-18)27-23(26)19-5-3-4-6-20(19)24/h3-14,22H,1-2H3/t22-/m0/s1
InChIKeyNWXRYQLUIJYWCK-QFIPXVFZSA-N
XLogP5.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[(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
[(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] 3-methylthiophene-2-carboxylate
CID 2413613
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate (CID 7873233) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate is Cc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2F)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is NWXRYQLUIJYWCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19FO3/c1-15-7-11-17(12-8-15)21(25)22(18-13-9-16(2)10-14-18)27-23(26)19-5-3-4-6-20(19)24/h3-14,22H,1-2H3/t22-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 362.40 g/mol, XLogP of 5.22, 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-fluorobenzoate is sourced from PubChem (CID 7873233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).