5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H20ClNO4 — CID 2846965

IUPAC5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO4/c1-5-24-18(22)15-11(3)20-10(2)14(17(21)23-4)16(15)12-6-8-13(19)9-7-12/h6-9,16,20H,5H2,1-4H3
InChIKeyVJQOCMZFBDZJGU-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.31
Rot. Bonds4

About 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2846965) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2846965
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO4/c1-5-24-18(22)15-11(3)20-10(2)14(17(21)23-4)16(15)12-6-8-13(19)9-7-12/h6-9,16,20H,5H2,1-4H3
InChIKeyVJQOCMZFBDZJGU-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 2846965) is 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VJQOCMZFBDZJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-5-24-18(22)15-11(3)20-10(2)14(17(21)23-4)16(15)12-6-8-13(19)9-7-12/h6-9,16,20H,5H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 349.81 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2846965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).