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

C22H25NO4 — CID 2891804

IUPACbis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C)cc1
InChIInChI=1S/C22H25NO4/c1-6-12-26-21(24)18-15(4)23-16(5)19(22(25)27-13-7-2)20(18)17-10-8-14(3)9-11-17/h6-11,20,23H,1-2,12-13H2,3-5H3
InChIKeyOGRWNCJFOCTHSO-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.69
Rot. Bonds7

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

bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2891804) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2891804
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namebis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C)cc1
InChIInChI=1S/C22H25NO4/c1-6-12-26-21(24)18-15(4)23-16(5)19(22(25)27-13-7-2)20(18)17-10-8-14(3)9-11-17/h6-11,20,23H,1-2,12-13H2,3-5H3
InChIKeyOGRWNCJFOCTHSO-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 2891804) is bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C)cc1.
What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OGRWNCJFOCTHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-6-12-26-21(24)18-15(4)23-16(5)19(22(25)27-13-7-2)20(18)17-10-8-14(3)9-11-17/h6-11,20,23H,1-2,12-13H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2891804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).