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

C18H18ClNO5 — CID 7705042

IUPACmethyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO5/c1-11(17(21)20-13-6-4-5-12(19)9-13)25-16-10-14(23-2)7-8-15(16)18(22)24-3/h4-11H,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyQHVWHEWIZYAUAU-NSHDSACASA-N
MW363.80 g/mol
LogP3.54
Rot. Bonds6

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

methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate (PubChem CID 7705042) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate
PubChem CID7705042
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Namemethyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO5/c1-11(17(21)20-13-6-4-5-12(19)9-13)25-16-10-14(23-2)7-8-15(16)18(22)24-3/h4-11H,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyQHVWHEWIZYAUAU-NSHDSACASA-N
XLogP3.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965118
methyl 4-[1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78583530
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7486872
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
(2S)-N-(3-chlorophenyl)-2-(3,5-dichlorophenoxy)propanamide
CID 7467081
2-(3-chlorophenoxy)-N-(2,4-dimethoxyphenyl)propanamide
CID 5105223
(2S)-N-(3-chlorophenyl)-2-(2-fluorophenoxy)propanamide
CID 887599
(2R)-2-(3-chloro-4-fluorophenoxy)-N-(3-chlorophenyl)propanamide
CID 7751006
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
(2S)-N-(3-chlorophenyl)-2-(3-methylphenoxy)propanamide
CID 2231697
(2R)-2-(4-chloro-2-nitrophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7990797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate?
The IUPAC name of methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate (CID 7705042) is methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate.
What is the SMILES notation for methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate?
The canonical SMILES for methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate?
The InChIKey is QHVWHEWIZYAUAU-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-11(17(21)20-13-6-4-5-12(19)9-13)25-16-10-14(23-2)7-8-15(16)18(22)24-3/h4-11H,1-3H3,(H,20,21)/t11-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate?
methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate has a molecular weight of 363.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxy-4-methoxybenzoate is sourced from PubChem (CID 7705042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).