3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C18H19Cl2NO4 — CID 78428957

IUPAC3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,14-15H,5H2,1-4H3
InChIKeyOCZRCBDLULTXDW-UHFFFAOYSA-N
MW384.26 g/mol
LogP4.18
Rot. Bonds4

About 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 78428957) has the molecular formula C18H19Cl2NO4 and a molecular weight of 384.26 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID78428957
Molecular FormulaC18H19Cl2NO4
Molecular Weight384.26 g/mol
Exact Mass383.07
IUPAC Name3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,14-15H,5H2,1-4H3
InChIKeyOCZRCBDLULTXDW-UHFFFAOYSA-N
XLogP4.18
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 78428957) is 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OCZRCBDLULTXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,14-15H,5H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 384.26 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 78428957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).