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

C24H29NO4 — CID 4646356

IUPACbis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H29NO4/c1-7-13-28-23(26)20-16(5)25-17(6)21(24(27)29-14-8-2)22(20)19-11-9-18(10-12-19)15(3)4/h7-12,15,22,25H,1-2,13-14H2,3-6H3
InChIKeyJAIWOMOJQVUXQD-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.50
Rot. Bonds8

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

bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4646356) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4646356
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namebis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H29NO4/c1-7-13-28-23(26)20-16(5)25-17(6)21(24(27)29-14-8-2)22(20)19-11-9-18(10-12-19)15(3)4/h7-12,15,22,25H,1-2,13-14H2,3-6H3
InChIKeyJAIWOMOJQVUXQD-UHFFFAOYSA-N
XLogP4.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.50
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-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 4646356) is bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)C)cc1.
What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JAIWOMOJQVUXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-7-13-28-23(26)20-16(5)25-17(6)21(24(27)29-14-8-2)22(20)19-11-9-18(10-12-19)15(3)4/h7-12,15,22,25H,1-2,13-14H2,3-6H3.
What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 2,6-dimethyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.50, 8 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-propan-2-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4646356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).