[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C18H16ClFO5 — CID 7681312

IUPAC[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc(Cl)c1OC
InChIInChI=1S/C18H16ClFO5/c1-10(16(21)11-4-6-13(20)7-5-11)25-18(22)12-8-14(19)17(24-3)15(9-12)23-2/h4-10H,1-3H3/t10-/m0/s1
InChIKeyORIQFGDXQXCXCP-JTQLQIEISA-N
MW366.77 g/mol
LogP3.92
Rot. Bonds6

About [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681312) has the molecular formula C18H16ClFO5 and a molecular weight of 366.77 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681312
Molecular FormulaC18H16ClFO5
Molecular Weight366.77 g/mol
Exact Mass366.07
IUPAC Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc(Cl)c1OC
InChIInChI=1S/C18H16ClFO5/c1-10(16(21)11-4-6-13(20)7-5-11)25-18(22)12-8-14(19)17(24-3)15(9-12)23-2/h4-10H,1-3H3/t10-/m0/s1
InChIKeyORIQFGDXQXCXCP-JTQLQIEISA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952673
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362881
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7362919
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 18091727
[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711880
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 7681312) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc(Cl)c1OC.
What is the InChIKey of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is ORIQFGDXQXCXCP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClFO5/c1-10(16(21)11-4-6-13(20)7-5-11)25-18(22)12-8-14(19)17(24-3)15(9-12)23-2/h4-10H,1-3H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 366.77 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).