[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate

C17H16FNO5 — CID 41089045

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO5/c1-10(16(21)19-12-5-3-11(18)4-6-12)24-17(22)14-9-13(23-2)7-8-15(14)20/h3-10,20H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyYRQRWQZGPPTNDJ-JTQLQIEISA-N
MW333.32 g/mol
LogP2.72
Rot. Bonds5

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate (PubChem CID 41089045) has the molecular formula C17H16FNO5 and a molecular weight of 333.32 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
PubChem CID41089045
Molecular FormulaC17H16FNO5
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO5/c1-10(16(21)19-12-5-3-11(18)4-6-12)24-17(22)14-9-13(23-2)7-8-15(14)20/h3-10,20H,1-2H3,(H,19,21)/t10-/m0/s1
InChIKeyYRQRWQZGPPTNDJ-JTQLQIEISA-N
XLogP2.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 40882857
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 41095814
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604191
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509329
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 8611125
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
(2R)-N-(4-fluorophenyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 7652623

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate (CID 41089045) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
The InChIKey is YRQRWQZGPPTNDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16FNO5/c1-10(16(21)19-12-5-3-11(18)4-6-12)24-17(22)14-9-13(23-2)7-8-15(14)20/h3-10,20H,1-2H3,(H,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate has a molecular weight of 333.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 41089045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).