methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate

C36H38N2O9 — CID 89245898

IUPACmethyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/C=C/c2cc(OC)c(C)c(OC)c2)cc(NC(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C36H38N2O9/c1-23-29(42-2)16-24(17-30(23)43-3)12-8-10-14-33(39)37-27-20-26(36(41)47-7)21-28(22-27)38-34(40)15-11-9-13-25-18-31(44-4)35(46-6)32(19-25)45-5/h8-22H,1-7H3,(H,37,39)(H,38,40)/b12-8+,13-9+,14-10+,15-11+
InChIKeyRRGIJUPWOLRWLQ-IBLHVVBDSA-N
MW642.71 g/mol
LogP6.24
Rot. Bonds14

About methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate

methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate (PubChem CID 89245898) has the molecular formula C36H38N2O9 and a molecular weight of 642.71 g/mol. Its IUPAC name is methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate
PubChem CID89245898
Molecular FormulaC36H38N2O9
Molecular Weight642.71 g/mol
Exact Mass642.26
IUPAC Namemethyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/C=C/c2cc(OC)c(C)c(OC)c2)cc(NC(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C36H38N2O9/c1-23-29(42-2)16-24(17-30(23)43-3)12-8-10-14-33(39)37-27-20-26(36(41)47-7)21-28(22-27)38-34(40)15-11-9-13-25-18-31(44-4)35(46-6)32(19-25)45-5/h8-22H,1-7H3,(H,37,39)(H,38,40)/b12-8+,13-9+,14-10+,15-11+
InChIKeyRRGIJUPWOLRWLQ-IBLHVVBDSA-N
XLogP6.24
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate with MolForge

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Related Compounds

3,5-bis[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoic acid
CID 18518185
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
dimethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 1328960
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-3-(3,5-dimethoxyphenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26703055
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
5-(3,4,5-trimethoxyphenyl)-N-[2-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoylamino]cyclohexyl]penta-2,4-dienamide
CID 73448077
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate (CID 89245898) is methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate is COC(=O)c1cc(NC(=O)/C=C/C=C/c2cc(OC)c(C)c(OC)c2)cc(NC(=O)/C=C/C=C/c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate?
The InChIKey is RRGIJUPWOLRWLQ-IBLHVVBDSA-N. The full InChI is InChI=1S/C36H38N2O9/c1-23-29(42-2)16-24(17-30(23)43-3)12-8-10-14-33(39)37-27-20-26(36(41)47-7)21-28(22-27)38-34(40)15-11-9-13-25-18-31(44-4)35(46-6)32(19-25)45-5/h8-22H,1-7H3,(H,37,39)(H,38,40)/b12-8+,13-9+,14-10+,15-11+.
What are the key properties of methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate?
methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate has a molecular weight of 642.71 g/mol, XLogP of 6.24, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2E,4E)-5-(3,5-dimethoxy-4-methylphenyl)penta-2,4-dienoyl]amino]-5-[[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]amino]benzoate is sourced from PubChem (CID 89245898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).