methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate

C18H18ClNO4 — CID 723990

IUPACmethyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C18H18ClNO4/c1-11-10-14(19)6-9-16(11)24-12(2)17(21)20-15-7-4-13(5-8-15)18(22)23-3/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeySJTMTZAOQIBIBU-LBPRGKRZSA-N
MW347.80 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate

methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate (PubChem CID 723990) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
PubChem CID723990
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C18H18ClNO4/c1-11-10-14(19)6-9-16(11)24-12(2)17(21)20-15-7-4-13(5-8-15)18(22)23-3/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeySJTMTZAOQIBIBU-LBPRGKRZSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
CID 2862436
methyl 4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoate
CID 1010111
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
2-(4-chloro-2-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 2932686
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2683063
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
2-(4-chloro-2-methylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 3624899
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 1294665
methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191615
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1222422

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate (CID 723990) is methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate?
The InChIKey is SJTMTZAOQIBIBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-10-14(19)6-9-16(11)24-12(2)17(21)20-15-7-4-13(5-8-15)18(22)23-3/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate?
methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate has a molecular weight of 347.80 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 723990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).