6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate

C21H25NO5 — CID 3375649

IUPAC6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCOc1ccc(OC(=O)c2cccc(C(=O)OC)n2)cc1
InChIInChI=1S/C21H25NO5/c1-3-4-5-6-7-15-26-16-11-13-17(14-12-16)27-21(24)19-10-8-9-18(22-19)20(23)25-2/h8-14H,3-7,15H2,1-2H3
InChIKeyMGSXVJDYPNSKBH-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.44
Rot. Bonds10

About 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate

6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate (PubChem CID 3375649) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate
PubChem CID3375649
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate
SMILESCCCCCCCOc1ccc(OC(=O)c2cccc(C(=O)OC)n2)cc1
InChIInChI=1S/C21H25NO5/c1-3-4-5-6-7-15-26-16-11-13-17(14-12-16)27-21(24)19-10-8-9-18(22-19)20(23)25-2/h8-14H,3-7,15H2,1-2H3
InChIKeyMGSXVJDYPNSKBH-UHFFFAOYSA-N
XLogP4.44
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate?
The IUPAC name of 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate (CID 3375649) is 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate?
The canonical SMILES for 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate is CCCCCCCOc1ccc(OC(=O)c2cccc(C(=O)OC)n2)cc1.
What is the InChIKey of 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate?
The InChIKey is MGSXVJDYPNSKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-4-5-6-7-15-26-16-11-13-17(14-12-16)27-21(24)19-10-8-9-18(22-19)20(23)25-2/h8-14H,3-7,15H2,1-2H3.
What are the key properties of 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate?
6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4-heptoxyphenyl) 2-O-methyl pyridine-2,6-dicarboxylate is sourced from PubChem (CID 3375649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).