[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate

C23H20ClNO4 — CID 7718120

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1OCc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H20ClNO4/c1-16(22(26)25-19-11-7-10-18(24)14-19)29-23(27)20-12-5-6-13-21(20)28-15-17-8-3-2-4-9-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyPIXPBTNJBWAIIH-INIZCTEOSA-N
MW409.87 g/mol
LogP5.10
Rot. Bonds7

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate (PubChem CID 7718120) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
PubChem CID7718120
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1OCc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H20ClNO4/c1-16(22(26)25-19-11-7-10-18(24)14-19)29-23(27)20-12-5-6-13-21(20)28-15-17-8-3-2-4-9-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyPIXPBTNJBWAIIH-INIZCTEOSA-N
XLogP5.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 2605686
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
(2S)-N-(3-chlorophenyl)-2-(4-phenylmethoxyphenoxy)propanamide
CID 7916093
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522887
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 7718152
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate (CID 7718120) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate is C[C@H](OC(=O)c1ccccc1OCc1ccccc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate?
The InChIKey is PIXPBTNJBWAIIH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-16(22(26)25-19-11-7-10-18(24)14-19)29-23(27)20-12-5-6-13-21(20)28-15-17-8-3-2-4-9-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate has a molecular weight of 409.87 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate is sourced from PubChem (CID 7718120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).