methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate

C20H23NO4 — CID 43885235

IUPACmethyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)cc(C)c2C)c1
InChIInChI=1S/C20H23NO4/c1-12-9-13(2)14(3)18(10-12)25-15(4)19(22)21-17-8-6-7-16(11-17)20(23)24-5/h6-11,15H,1-5H3,(H,21,22)
InChIKeyWAGZVDGKSDCKKF-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.80
Rot. Bonds5

About methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate

methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate (PubChem CID 43885235) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
PubChem CID43885235
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)cc(C)c2C)c1
InChIInChI=1S/C20H23NO4/c1-12-9-13(2)14(3)18(10-12)25-15(4)19(22)21-17-8-6-7-16(11-17)20(23)24-5/h6-11,15H,1-5H3,(H,21,22)
InChIKeyWAGZVDGKSDCKKF-UHFFFAOYSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-methoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 92678107
(2R)-N-(3-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94016158
(2S)-N-(3-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94016157
dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate
CID 28982159
dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 92683584
methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate
CID 28578411
methyl 3-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 1177997
methyl 3-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoyl]amino]benzoate
CID 100682861
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439
(2R)-N-(3-chloro-4-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 99952466
(2R)-N-(3,4-difluorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 38261962
(2S)-N-(4-chlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 94019096

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate?
The IUPAC name of methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate (CID 43885235) is methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)C(C)Oc2cc(C)cc(C)c2C)c1.
What is the InChIKey of methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate?
The InChIKey is WAGZVDGKSDCKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12-9-13(2)14(3)18(10-12)25-15(4)19(22)21-17-8-6-7-16(11-17)20(23)24-5/h6-11,15H,1-5H3,(H,21,22).
What are the key properties of methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate?
methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 43885235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).