methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate

C18H18ClNO4 — CID 38018063

IUPACmethyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccccc2C)c1
InChIInChI=1S/C18H18ClNO4/c1-11-6-4-5-7-16(11)24-12(2)17(21)20-15-10-13(18(22)23-3)8-9-14(15)19/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyBAPQBFKBSBQFNL-LBPRGKRZSA-N
MW347.80 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate

methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate (PubChem CID 38018063) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate
PubChem CID38018063
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccccc2C)c1
InChIInChI=1S/C18H18ClNO4/c1-11-6-4-5-7-16(11)24-12(2)17(21)20-15-10-13(18(22)23-3)8-9-14(15)19/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyBAPQBFKBSBQFNL-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

N-(2,5-dichlorophenyl)-2-(2-methylphenoxy)propanamide
CID 3331016
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
CID 1041019
dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate
CID 5004355
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160
(2S)-N-(3-chloro-2-methylphenyl)-2-(2-methylphenoxy)propanamide
CID 837792
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 1371714
(2S)-N-(5-chloro-2-hydroxyphenyl)-2-(2-methylphenoxy)propanamide
CID 837798
methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate (CID 38018063) is methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)[C@H](C)Oc2ccccc2C)c1.
What is the InChIKey of methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate?
The InChIKey is BAPQBFKBSBQFNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-6-4-5-7-16(11)24-12(2)17(21)20-15-10-13(18(22)23-3)8-9-14(15)19/h4-10,12H,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate?
methyl 4-chloro-3-[[(2S)-2-(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-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 38018063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).