methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate

C17H16ClNO4 — CID 7965118

IUPACmethyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H16ClNO4/c1-11(16(20)19-14-5-3-4-13(18)10-14)23-15-8-6-12(7-9-15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyTZYKWYXOJMTLLK-NSHDSACASA-N
MW333.77 g/mol
LogP3.53
Rot. Bonds5

About methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate

methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 7965118) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID7965118
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H16ClNO4/c1-11(16(20)19-14-5-3-4-13(18)10-14)23-15-8-6-12(7-9-15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyTZYKWYXOJMTLLK-NSHDSACASA-N
XLogP3.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate with MolForge

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Related Compounds

methyl 4-[1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78583530
methyl 3-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]benzoate
CID 2676529
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
(2S)-N-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanamide
CID 7467081
(2R)-N-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propanamide
CID 7893717
methyl 3-[2-(4-acetylphenoxy)propanoylamino]benzoate
CID 17413178
N-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 9252923
(2R)-2-(3-chloro-4-fluorophenoxy)-N-(3-chlorophenyl)propanamide
CID 7751006
(2S)-N-(3-chlorophenyl)-2-(3-methylphenoxy)propanamide
CID 2231697
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
N-(3-chlorophenyl)-2-(4-propylphenoxy)propanamide
CID 53266042
methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate
CID 7705042

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate (CID 7965118) is methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is TZYKWYXOJMTLLK-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-11(16(20)19-14-5-3-4-13(18)10-14)23-15-8-6-12(7-9-15)17(21)22-2/h3-11H,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate?
methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 333.77 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 7965118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).