methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate

C20H20Cl3NO6 — CID 55440558

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20Cl3NO6/c1-27-16-5-4-11(6-18(16)28-2)15(9-20(26)29-3)24-19(25)10-30-17-8-13(22)12(21)7-14(17)23/h4-8,15H,9-10H2,1-3H3,(H,24,25)
InChIKeyMIAXIKRALAMCEB-UHFFFAOYSA-N
MW476.74 g/mol
LogP4.46
Rot. Bonds9

About methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate (PubChem CID 55440558) has the molecular formula C20H20Cl3NO6 and a molecular weight of 476.74 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
PubChem CID55440558
Molecular FormulaC20H20Cl3NO6
Molecular Weight476.74 g/mol
Exact Mass475.04
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H20Cl3NO6/c1-27-16-5-4-11(6-18(16)28-2)15(9-20(26)29-3)24-19(25)10-30-17-8-13(22)12(21)7-14(17)23/h4-8,15H,9-10H2,1-3H3,(H,24,25)
InChIKeyMIAXIKRALAMCEB-UHFFFAOYSA-N
XLogP4.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.74
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
2-(2,4-dichlorophenoxy)-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]acetamide
CID 99993791
methyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)propanoate
CID 55440377
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 7045094
methyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 18121206
methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55776096
methyl (3R)-3-(4-fluorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 51967900
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 55776227
2-(2,4-dichlorophenoxy)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94050777

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate (CID 55440558) is methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate is COC(=O)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate?
The InChIKey is MIAXIKRALAMCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3NO6/c1-27-16-5-4-11(6-18(16)28-2)15(9-20(26)29-3)24-19(25)10-30-17-8-13(22)12(21)7-14(17)23/h4-8,15H,9-10H2,1-3H3,(H,24,25).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate has a molecular weight of 476.74 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate is sourced from PubChem (CID 55440558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).