[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate

C30H37NO3 — CID 14086155

IUPAC[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)COC(=O)c1cccnc1
InChIInChI=1S/C30H37NO3/c1-30(2,24-34-29(32)27-15-10-21-31-23-27)20-8-9-22-33-28-18-16-26(17-19-28)14-7-6-13-25-11-4-3-5-12-25/h3-5,10-12,15-19,21,23H,6-9,13-14,20,22,24H2,1-2H3
InChIKeyWITHPQOUBSFJHY-UHFFFAOYSA-N
MW459.63 g/mol
LogP7.08
Rot. Bonds14

About [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate

[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate (PubChem CID 14086155) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate
PubChem CID14086155
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate
SMILESCC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)COC(=O)c1cccnc1
InChIInChI=1S/C30H37NO3/c1-30(2,24-34-29(32)27-15-10-21-31-23-27)20-8-9-22-33-28-18-16-26(17-19-28)14-7-6-13-25-11-4-3-5-12-25/h3-5,10-12,15-19,21,23H,6-9,13-14,20,22,24H2,1-2H3
InChIKeyWITHPQOUBSFJHY-UHFFFAOYSA-N
XLogP7.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate?
The IUPAC name of [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate (CID 14086155) is [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate.
What is the SMILES notation for [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate?
The canonical SMILES for [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate is CC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)COC(=O)c1cccnc1.
What is the InChIKey of [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate?
The InChIKey is WITHPQOUBSFJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-30(2,24-34-29(32)27-15-10-21-31-23-27)20-8-9-22-33-28-18-16-26(17-19-28)14-7-6-13-25-11-4-3-5-12-25/h3-5,10-12,15-19,21,23H,6-9,13-14,20,22,24H2,1-2H3.
What are the key properties of [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate?
[2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 7.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexyl] pyridine-3-carboxylate is sourced from PubChem (CID 14086155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).