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

C20H22ClNO4 — CID 30396160

IUPACmethyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-5-17(26-18-8-6-7-12(2)13(18)3)19(23)22-16-11-14(20(24)25-4)9-10-15(16)21/h6-11,17H,5H2,1-4H3,(H,22,23)/t17-/m1/s1
InChIKeyUKYYTGMUAHRXJW-QGZVFWFLSA-N
MW375.85 g/mol
LogP4.54
Rot. Bonds6

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

methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate (PubChem CID 30396160) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
PubChem CID30396160
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Namemethyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-5-17(26-18-8-6-7-12(2)13(18)3)19(23)22-16-11-14(20(24)25-4)9-10-15(16)21/h6-11,17H,5H2,1-4H3,(H,22,23)/t17-/m1/s1
InChIKeyUKYYTGMUAHRXJW-QGZVFWFLSA-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-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate with MolForge

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Related Compounds

dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
CID 92671843
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 99959839
methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
N-(2,3-dichlorophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 43885937
methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate
CID 28631989
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28567804
methyl 4-chloro-3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoate
CID 8909813
methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate
CID 38018063
(2S)-N-(3-chlorophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 92682220
2-(2,3-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 46770326
(2S)-N-(2,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 93486925
(2S)-N-(3-chloro-4-fluorophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 94012112

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate (CID 30396160) is methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate is CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate?
The InChIKey is UKYYTGMUAHRXJW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-5-17(26-18-8-6-7-12(2)13(18)3)19(23)22-16-11-14(20(24)25-4)9-10-15(16)21/h6-11,17H,5H2,1-4H3,(H,22,23)/t17-/m1/s1.
What are the key properties of methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate?
methyl 4-chloro-3-[[(2R)-2-(2,3-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-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 30396160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).