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

C21H22ClNO4 — CID 3139745

IUPACbis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccccc1Cl
InChIInChI=1S/C21H22ClNO4/c1-5-11-26-20(24)17-13(3)23-14(4)18(21(25)27-12-6-2)19(17)15-9-7-8-10-16(15)22/h5-10,19,23H,1-2,11-12H2,3-4H3
InChIKeySYYNUDGYESJITC-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.03
Rot. Bonds7

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

bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3139745) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3139745
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Namebis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccccc1Cl
InChIInChI=1S/C21H22ClNO4/c1-5-11-26-20(24)17-13(3)23-14(4)18(21(25)27-12-6-2)19(17)15-9-7-8-10-16(15)22/h5-10,19,23H,1-2,11-12H2,3-4H3
InChIKeySYYNUDGYESJITC-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.03
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-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3139745) is bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccccc1Cl.
What is the InChIKey of bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SYYNUDGYESJITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-5-11-26-20(24)17-13(3)23-14(4)18(21(25)27-12-6-2)19(17)15-9-7-8-10-16(15)22/h5-10,19,23H,1-2,11-12H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 387.86 g/mol, XLogP of 4.03, 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-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3139745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).