methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate

C20H21NO4 — CID 75618723

IUPACmethyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C=Cc2ccc(C)cc2)ccc1OC
InChIInChI=1S/C20H21NO4/c1-14-4-6-15(7-5-14)9-11-19(22)21-13-16-8-10-18(24-2)17(12-16)20(23)25-3/h4-12H,13H2,1-3H3,(H,21,22)
InChIKeyGMDFNKCORCIHMI-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate

methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate (PubChem CID 75618723) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
PubChem CID75618723
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)C=Cc2ccc(C)cc2)ccc1OC
InChIInChI=1S/C20H21NO4/c1-14-4-6-15(7-5-14)9-11-19(22)21-13-16-8-10-18(24-2)17(12-16)20(23)25-3/h4-12H,13H2,1-3H3,(H,21,22)
InChIKeyGMDFNKCORCIHMI-UHFFFAOYSA-N
XLogP3.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate 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 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate
CID 51156548
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805144
(E)-N-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 51305933
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
methyl 5-(3-acetamido-3-oxoprop-1-enyl)-2-methoxybenzoate
CID 175374522
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
methyl 5-[[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoylamino]methyl]-2-methoxybenzoate
CID 76859674

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate (CID 75618723) is methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)C=Cc2ccc(C)cc2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate?
The InChIKey is GMDFNKCORCIHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-4-6-15(7-5-14)9-11-19(22)21-13-16-8-10-18(24-2)17(12-16)20(23)25-3/h4-12H,13H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate?
methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate has a molecular weight of 339.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[3-(4-methylphenyl)prop-2-enoylamino]methyl]benzoate is sourced from PubChem (CID 75618723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).