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

C21H21Cl2NO4 — CID 5075000

IUPACbis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO4/c1-5-9-27-20(25)17-12(3)24-13(4)18(21(26)28-10-6-2)19(17)14-7-8-15(22)16(23)11-14/h5-8,11,19,24H,1-2,9-10H2,3-4H3
InChIKeyJJDYWJICNUHZES-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.69
Rot. Bonds7

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

bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5075000) has the molecular formula C21H21Cl2NO4 and a molecular weight of 422.31 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5075000
Molecular FormulaC21H21Cl2NO4
Molecular Weight422.31 g/mol
Exact Mass421.08
IUPAC Namebis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H21Cl2NO4/c1-5-9-27-20(25)17-12(3)24-13(4)18(21(26)28-10-6-2)19(17)14-7-8-15(22)16(23)11-14/h5-8,11,19,24H,1-2,9-10H2,3-4H3
InChIKeyJJDYWJICNUHZES-UHFFFAOYSA-N
XLogP4.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.69
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) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 5075000) is bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JJDYWJICNUHZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO4/c1-5-9-27-20(25)17-12(3)24-13(4)18(21(26)28-10-6-2)19(17)14-7-8-15(22)16(23)11-14/h5-8,11,19,24H,1-2,9-10H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 422.31 g/mol, XLogP of 4.69, 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) 4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5075000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).