dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C17H19NO5 — CID 698574

IUPACdimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(O)c1
InChIInChI=1S/C17H19NO5/c1-9-13(16(20)22-3)15(11-6-5-7-12(19)8-11)14(10(2)18-9)17(21)23-4/h5-8,15,18-19H,1-4H3
InChIKeyHWTUTDXHWQLDFZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.97
Rot. Bonds3

About dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 698574) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID698574
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namedimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(O)c1
InChIInChI=1S/C17H19NO5/c1-9-13(16(20)22-3)15(11-6-5-7-12(19)8-11)14(10(2)18-9)17(21)23-4/h5-8,15,18-19H,1-4H3
InChIKeyHWTUTDXHWQLDFZ-UHFFFAOYSA-N
XLogP1.97
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 698574) is dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(O)c1.
What is the InChIKey of dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HWTUTDXHWQLDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-9-13(16(20)22-3)15(11-6-5-7-12(19)8-11)14(10(2)18-9)17(21)23-4/h5-8,15,18-19H,1-4H3.
What are the key properties of dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 698574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).