bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H27NO6 — CID 2892029

IUPACbis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C23H27NO6/c1-6-11-29-22(26)19-14(4)24-15(5)20(23(27)30-12-7-2)21(19)16-9-10-17(25)18(13-16)28-8-3/h6-7,9-10,13,21,24-25H,1-2,8,11-12H2,3-5H3
InChIKeyHDMRPBAVAOZSDL-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.48
Rot. Bonds9

About bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2892029) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2892029
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namebis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C23H27NO6/c1-6-11-29-22(26)19-14(4)24-15(5)20(23(27)30-12-7-2)21(19)16-9-10-17(25)18(13-16)28-8-3/h6-7,9-10,13,21,24-25H,1-2,8,11-12H2,3-5H3
InChIKeyHDMRPBAVAOZSDL-UHFFFAOYSA-N
XLogP3.48
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 2892029) is bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)c(OCC)c1.
What is the InChIKey of bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HDMRPBAVAOZSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-6-11-29-22(26)19-14(4)24-15(5)20(23(27)30-12-7-2)21(19)16-9-10-17(25)18(13-16)28-8-3/h6-7,9-10,13,21,24-25H,1-2,8,11-12H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2892029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).