diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H25NO6 — CID 982783

IUPACdiethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C20H25NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-15(25-5)14(22)10-13/h8-10,18,21-22H,6-7H2,1-5H3
InChIKeyCBKXUHBWDZNIAE-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.76
Rot. Bonds6

About diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 982783) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID982783
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Namediethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C20H25NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-15(25-5)14(22)10-13/h8-10,18,21-22H,6-7H2,1-5H3
InChIKeyCBKXUHBWDZNIAE-UHFFFAOYSA-N
XLogP2.76
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 982783) is diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c(O)c1.
What is the InChIKey of diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CBKXUHBWDZNIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-15(25-5)14(22)10-13/h8-10,18,21-22H,6-7H2,1-5H3.
What are the key properties of diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-hydroxy-4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 982783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).