methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

C21H23NO7 — CID 177249023

IUPACmethyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23NO7/c1-27-18-8-6-14(11-19(18)28-2)15(12-21(26)29-3)22-20(25)9-5-13-4-7-16(23)17(24)10-13/h4-11,15,23-24H,12H2,1-3H3,(H,22,25)/b9-5+
InChIKeyDUZYASQVAHWUHL-WEVVVXLNSA-N
MW401.42 g/mol
LogP2.55
Rot. Bonds8

About methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 177249023) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID177249023
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Namemethyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23NO7/c1-27-18-8-6-14(11-19(18)28-2)15(12-21(26)29-3)22-20(25)9-5-13-4-7-16(23)17(24)10-13/h4-11,15,23-24H,12H2,1-3H3,(H,22,25)/b9-5+
InChIKeyDUZYASQVAHWUHL-WEVVVXLNSA-N
XLogP2.55
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)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-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]propanoate
CID 26954934
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 23276568
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
(E)-3-(4-tert-butylphenyl)-N-[1-(4-methoxy-3-methylphenyl)propyl]prop-2-enamide
CID 133209856
(E)-N-[1-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 132653574
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817
tert-butyl 3-[2-[[(1R)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]amino]-2-oxoethylidene]azetidine-1-carboxylate
CID 97247198
(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
CID 57331077

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (CID 177249023) is methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is DUZYASQVAHWUHL-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H23NO7/c1-27-18-8-6-14(11-19(18)28-2)15(12-21(26)29-3)22-20(25)9-5-13-4-7-16(23)17(24)10-13/h4-11,15,23-24H,12H2,1-3H3,(H,22,25)/b9-5+.
What are the key properties of methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 401.42 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 177249023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).