[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate

C18H15ClFNO4 — CID 8664282

IUPAC[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H15ClFNO4/c1-10(25-18(24)15-8-5-13(19)9-16(15)20)17(23)12-3-6-14(7-4-12)21-11(2)22/h3-10H,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyMUMGODHLCNMBIK-JTQLQIEISA-N
MW363.77 g/mol
LogP3.87
Rot. Bonds5

About [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate

[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (PubChem CID 8664282) has the molecular formula C18H15ClFNO4 and a molecular weight of 363.77 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
PubChem CID8664282
Molecular FormulaC18H15ClFNO4
Molecular Weight363.77 g/mol
Exact Mass363.07
IUPAC Name[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H15ClFNO4/c1-10(25-18(24)15-8-5-13(19)9-16(15)20)17(23)12-3-6-14(7-4-12)21-11(2)22/h3-10H,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyMUMGODHLCNMBIK-JTQLQIEISA-N
XLogP3.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (CID 8664282) is [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The InChIKey is MUMGODHLCNMBIK-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClFNO4/c1-10(25-18(24)15-8-5-13(19)9-16(15)20)17(23)12-3-6-14(7-4-12)21-11(2)22/h3-10H,1-2H3,(H,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate has a molecular weight of 363.77 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).