methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate

C20H22ClNO4 — CID 99959839

IUPACmethyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-5-17(26-18-10-12(2)6-7-13(18)3)19(23)22-16-11-14(20(24)25-4)8-9-15(16)21/h6-11,17H,5H2,1-4H3,(H,22,23)/t17-/m0/s1
InChIKeyWBNUHNSXQSKDQC-KRWDZBQOSA-N
MW375.85 g/mol
LogP4.54
Rot. Bonds6

About methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate

methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate (PubChem CID 99959839) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
PubChem CID99959839
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Namemethyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-5-17(26-18-10-12(2)6-7-13(18)3)19(23)22-16-11-14(20(24)25-4)8-9-15(16)21/h6-11,17H,5H2,1-4H3,(H,22,23)/t17-/m0/s1
InChIKeyWBNUHNSXQSKDQC-KRWDZBQOSA-N
XLogP4.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,5-dimethylphenoxy)butanamide
CID 94020173
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
CID 28569462
methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
(2R)-2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 28635073
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 92673580
(2R)-2-(2,5-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 92646353
(2R)-N-(2,5-dimethoxyphenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 28565428
methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate
CID 132657766
ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 28636858
methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate
CID 38018063

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate (CID 99959839) is methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate is CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate?
The InChIKey is WBNUHNSXQSKDQC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-5-17(26-18-10-12(2)6-7-13(18)3)19(23)22-16-11-14(20(24)25-4)8-9-15(16)21/h6-11,17H,5H2,1-4H3,(H,22,23)/t17-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate?
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.54, 6 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-(2,5-dimethylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 99959839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).