[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate

C16H15FO3 — CID 7840325

IUPAC[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)c2ccc(F)cc2)c1O
InChIInChI=1S/C16H15FO3/c1-10-4-3-5-14(15(10)18)16(19)20-11(2)12-6-8-13(17)9-7-12/h3-9,11,18H,1-2H3/t11-/m0/s1
InChIKeyKVHHVDCQDVHNAG-NSHDSACASA-N
MW274.29 g/mol
LogP3.76
Rot. Bonds3

About [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate

[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 7840325) has the molecular formula C16H15FO3 and a molecular weight of 274.29 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate
PubChem CID7840325
Molecular FormulaC16H15FO3
Molecular Weight274.29 g/mol
Exact Mass274.10
IUPAC Name[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@@H](C)c2ccc(F)cc2)c1O
InChIInChI=1S/C16H15FO3/c1-10-4-3-5-14(15(10)18)16(19)20-11(2)12-6-8-13(17)9-7-12/h3-9,11,18H,1-2H3/t11-/m0/s1
InChIKeyKVHHVDCQDVHNAG-NSHDSACASA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
CID 29434834
[(1S)-1-(4-fluorophenyl)ethyl] 2-methyl-5-methylsulfonylbenzoate
CID 29435492
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765207
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
[(1R)-1-(4-fluorophenyl)ethyl] 2-phenoxypyridine-3-carboxylate
CID 30925633
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16572923
[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 8666926

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate (CID 7840325) is [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)O[C@@H](C)c2ccc(F)cc2)c1O.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is KVHHVDCQDVHNAG-NSHDSACASA-N. The full InChI is InChI=1S/C16H15FO3/c1-10-4-3-5-14(15(10)18)16(19)20-11(2)12-6-8-13(17)9-7-12/h3-9,11,18H,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate?
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 274.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7840325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).