methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate

C18H18ClNO4 — CID 28635665

IUPACmethyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
SMILESCC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H18ClNO4/c1-3-16(24-15-6-4-5-13(19)11-15)17(21)20-14-9-7-12(8-10-14)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyMGWYVQFTJPOJAZ-MRXNPFEDSA-N
MW347.80 g/mol
LogP3.92
Rot. Bonds6

About methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate

methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate (PubChem CID 28635665) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
PubChem CID28635665
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
SMILESCC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H18ClNO4/c1-3-16(24-15-6-4-5-13(19)11-15)17(21)20-14-9-7-12(8-10-14)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyMGWYVQFTJPOJAZ-MRXNPFEDSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid
CID 43886456
(2S)-N-(4-acetamidophenyl)-2-(3-chlorophenoxy)butanamide
CID 92681679
butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28567491
(2R)-2-(3-chlorophenoxy)-N-(4-phenoxyphenyl)butanamide
CID 28576952
methyl 4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
CID 30382427
(2S)-2-(3-chlorophenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 94020227
methyl 4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 43904604
methyl 4-[2-(3,5-dimethylphenoxy)butanoylamino]benzoate
CID 17034486
(2S)-2-(3-chlorophenoxy)-N-(3-methylphenyl)butanamide
CID 92671807
methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate
CID 43904326
2-(3-chlorophenoxy)-N-[3-(methoxymethyl)phenyl]butanamide
CID 133239980
2-(3-chlorophenoxy)-N-[4-(diethylsulfamoyl)phenyl]butanamide
CID 17106640

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate (CID 28635665) is methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate is CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate?
The InChIKey is MGWYVQFTJPOJAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-3-16(24-15-6-4-5-13(19)11-15)17(21)20-14-9-7-12(8-10-14)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate?
methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate has a molecular weight of 347.80 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 28635665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).