3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

C26H37NO5 — CID 166673279

IUPAC3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCCCc1ccc(C2C(C(=O)OCCOC)=C(C)N(C)C(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C26H37NO5/c1-8-9-10-20-11-13-21(14-12-20)24-22(25(28)31-16-15-30-7)18(4)27(6)19(5)23(24)26(29)32-17(2)3/h11-14,17,24H,8-10,15-16H2,1-7H3
InChIKeyYBLPQJCPRQLRLT-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.75
Rot. Bonds10

About 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 166673279) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID166673279
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCCCc1ccc(C2C(C(=O)OCCOC)=C(C)N(C)C(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C26H37NO5/c1-8-9-10-20-11-13-21(14-12-20)24-22(25(28)31-16-15-30-7)18(4)27(6)19(5)23(24)26(29)32-17(2)3/h11-14,17,24H,8-10,15-16H2,1-7H3
InChIKeyYBLPQJCPRQLRLT-UHFFFAOYSA-N
XLogP4.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (CID 166673279) is 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is CCCCc1ccc(C2C(C(=O)OCCOC)=C(C)N(C)C(C)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YBLPQJCPRQLRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5/c1-8-9-10-20-11-13-21(14-12-20)24-22(25(28)31-16-15-30-7)18(4)27(6)19(5)23(24)26(29)32-17(2)3/h11-14,17,24H,8-10,15-16H2,1-7H3.
What are the key properties of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 443.58 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-butylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 166673279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).