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

C25H31NO4 — CID 4186881

IUPACbis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31NO4/c1-8-14-29-23(27)20-16(3)26-17(4)21(24(28)30-15-9-2)22(20)18-10-12-19(13-11-18)25(5,6)7/h8-13,22,26H,1-2,14-15H2,3-7H3
InChIKeyNHTCYLJVQATQNT-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.68
Rot. Bonds7

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

bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4186881) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4186881
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namebis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31NO4/c1-8-14-29-23(27)20-16(3)26-17(4)21(24(28)30-15-9-2)22(20)18-10-12-19(13-11-18)25(5,6)7/h8-13,22,26H,1-2,14-15H2,3-7H3
InChIKeyNHTCYLJVQATQNT-UHFFFAOYSA-N
XLogP4.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.68
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) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4186881) is bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NHTCYLJVQATQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-8-14-29-23(27)20-16(3)26-17(4)21(24(28)30-15-9-2)22(20)18-10-12-19(13-11-18)25(5,6)7/h8-13,22,26H,1-2,14-15H2,3-7H3.
What are the key properties of bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.68, 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) 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4186881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).