5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H25NO5 — CID 46913887

IUPAC5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc(O)c1
InChIInChI=1S/C20H25NO5/c1-11-15(18(23)25-6)17(13-8-7-9-14(22)10-13)16(12(2)21-11)19(24)26-20(3,4)5/h7-10,17,21-22H,1-6H3
InChIKeyMBVCPTLFUYAOKI-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.14
Rot. Bonds3

About 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46913887) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46913887
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc(O)c1
InChIInChI=1S/C20H25NO5/c1-11-15(18(23)25-6)17(13-8-7-9-14(22)10-13)16(12(2)21-11)19(24)26-20(3,4)5/h7-10,17,21-22H,1-6H3
InChIKeyMBVCPTLFUYAOKI-UHFFFAOYSA-N
XLogP3.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 46913887) is 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc(O)c1.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MBVCPTLFUYAOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-11-15(18(23)25-6)17(13-8-7-9-14(22)10-13)16(12(2)21-11)19(24)26-20(3,4)5/h7-10,17,21-22H,1-6H3.
What are the key properties of 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46913887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).