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

C16H19Cl2N3O4 — CID 23726606

IUPAC5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1nc(Cl)c(Cl)n1C
InChIInChI=1S/C16H19Cl2N3O4/c1-6-25-16(23)10-8(3)19-7(2)9(15(22)24-5)11(10)14-20-12(17)13(18)21(14)4/h11,19H,6H2,1-5H3
InChIKeyDXCHQVAHDWPINM-UHFFFAOYSA-N
MW388.25 g/mol
LogP2.70
Rot. Bonds4

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

5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23726606) has the molecular formula C16H19Cl2N3O4 and a molecular weight of 388.25 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID23726606
Molecular FormulaC16H19Cl2N3O4
Molecular Weight388.25 g/mol
Exact Mass387.08
IUPAC Name5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1nc(Cl)c(Cl)n1C
InChIInChI=1S/C16H19Cl2N3O4/c1-6-25-16(23)10-8(3)19-7(2)9(15(22)24-5)11(10)14-20-12(17)13(18)21(14)4/h11,19H,6H2,1-5H3
InChIKeyDXCHQVAHDWPINM-UHFFFAOYSA-N
XLogP2.70
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-O-methyl 5-O-propan-2-yl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 23726682
5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10992121
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
5-O-ethyl 3-O-methyl 4-(2,3-dichloro-4,5,6-trideuteriophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 119057365
5-O-ethyl 3-O-methyl (4R)-2,6-dimethyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 679656
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387
dimethyl 4-(2,4-dichloro-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 117072516
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
3-O-ethyl 5-O-propyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11574781

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 23726606) is 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1nc(Cl)c(Cl)n1C.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DXCHQVAHDWPINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O4/c1-6-25-16(23)10-8(3)19-7(2)9(15(22)24-5)11(10)14-20-12(17)13(18)21(14)4/h11,19H,6H2,1-5H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 388.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(4,5-dichloro-1-methylimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23726606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).