1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C24H27NO5 — CID 58005804

IUPAC1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3ccc(O)cc3)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-13-12-20(21(15-25)22(27)29-4)18-7-5-6-17(14-18)16-8-10-19(26)11-9-16/h5-11,14,26H,12-13,15H2,1-4H3
InChIKeyOZCLMRMTTZSEDH-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.63
Rot. Bonds3

About 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 58005804) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID58005804
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3ccc(O)cc3)c2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-13-12-20(21(15-25)22(27)29-4)18-7-5-6-17(14-18)16-8-10-19(26)11-9-16/h5-11,14,26H,12-13,15H2,1-4H3
InChIKeyOZCLMRMTTZSEDH-UHFFFAOYSA-N
XLogP4.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 58005804) is 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2cccc(-c3ccc(O)cc3)c2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is OZCLMRMTTZSEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-13-12-20(21(15-25)22(27)29-4)18-7-5-6-17(14-18)16-8-10-19(26)11-9-16/h5-11,14,26H,12-13,15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 58005804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).