dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate

C26H29NO5 — CID 1262591

IUPACdimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H29NO5/c1-18(2)32-21-12-10-20(11-13-21)24-22(25(28)30-3)16-27(17-23(24)26(29)31-4)15-14-19-8-6-5-7-9-19/h5-13,16-18,24H,14-15H2,1-4H3
InChIKeyPUHHSYVQASWEFY-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.23
Rot. Bonds8

About dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1262591) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1262591
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Namedimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H29NO5/c1-18(2)32-21-12-10-20(11-13-21)24-22(25(28)30-3)16-27(17-23(24)26(29)31-4)15-14-19-8-6-5-7-9-19/h5-13,16-18,24H,14-15H2,1-4H3
InChIKeyPUHHSYVQASWEFY-UHFFFAOYSA-N
XLogP4.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
dimethyl 4-(4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758715
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305328
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651
dimethyl 1-methyl-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 758730
benzyl 4-propan-2-yloxybenzoate
CID 70079883
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 1307447
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1-(3-phenylpropyl)-4H-pyridine-3,5-dicarboxylate
CID 14721225

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1262591) is dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1ccc(OC(C)C)cc1.
What is the InChIKey of dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PUHHSYVQASWEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-18(2)32-21-12-10-20(11-13-21)24-22(25(28)30-3)16-27(17-23(24)26(29)31-4)15-14-19-8-6-5-7-9-19/h5-13,16-18,24H,14-15H2,1-4H3.
What are the key properties of dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1262591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).