[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate

C23H20ClNO4 — CID 7860029

IUPAC[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
SMILESC[C@H](OC(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H20ClNO4/c1-16(29-23(27)18-8-5-9-19(24)14-18)22(26)25-20-10-12-21(13-11-20)28-15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYKDMMFYSMYDIOL-INIZCTEOSA-N
MW409.87 g/mol
LogP5.10
Rot. Bonds7

About [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate

[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate (PubChem CID 7860029) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
PubChem CID7860029
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
SMILESC[C@H](OC(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H20ClNO4/c1-16(29-23(27)18-8-5-9-19(24)14-18)22(26)25-20-10-12-21(13-11-20)28-15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYKDMMFYSMYDIOL-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-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylmethoxybenzoate
CID 7240030
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
(2S)-N-(3-chlorophenyl)-2-(4-phenylmethoxyphenoxy)propanamide
CID 7916093
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2,6-difluorobenzoate
CID 7725700
(2S)-2-(4-chlorophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 9233741
(2S)-2-(2,5-dichlorophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 7185213
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] pyridine-2-carboxylate
CID 7866567
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 7718120
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385809
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065135
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210575

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate (CID 7860029) is [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate is C[C@H](OC(=O)c1cccc(Cl)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate?
The InChIKey is YKDMMFYSMYDIOL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-16(29-23(27)18-8-5-9-19(24)14-18)22(26)25-20-10-12-21(13-11-20)28-15-17-6-3-2-4-7-17/h2-14,16H,15H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate?
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate 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-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate is sourced from PubChem (CID 7860029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).