2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine

C31H33NO4 — CID 71733309

IUPAC2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine
SMILESCCCCOc1nc(COCc2ccccc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C31H33NO4/c1-2-3-19-34-31-30(36-23-27-17-11-6-12-18-27)20-29(35-22-26-15-9-5-10-16-26)28(32-31)24-33-21-25-13-7-4-8-14-25/h4-18,20H,2-3,19,21-24H2,1H3
InChIKeyXCFWQRJMJUTQSJ-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.14
Rot. Bonds14

About 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine

2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine (PubChem CID 71733309) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine.

Molecular Properties

Compound Name2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine
PubChem CID71733309
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine
SMILESCCCCOc1nc(COCc2ccccc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C31H33NO4/c1-2-3-19-34-31-30(36-23-27-17-11-6-12-18-27)20-29(35-22-26-15-9-5-10-16-26)28(32-31)24-33-21-25-13-7-4-8-14-25/h4-18,20H,2-3,19,21-24H2,1H3
InChIKeyXCFWQRJMJUTQSJ-UHFFFAOYSA-N
XLogP7.14
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine?
The IUPAC name of 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine (CID 71733309) is 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine.
What is the SMILES notation for 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine?
The canonical SMILES for 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine is CCCCOc1nc(COCc2ccccc2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine?
The InChIKey is XCFWQRJMJUTQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-2-3-19-34-31-30(36-23-27-17-11-6-12-18-27)20-29(35-22-26-15-9-5-10-16-26)28(32-31)24-33-21-25-13-7-4-8-14-25/h4-18,20H,2-3,19,21-24H2,1H3.
What are the key properties of 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine?
2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine has a molecular weight of 483.61 g/mol, XLogP of 7.14, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)pyridine is sourced from PubChem (CID 71733309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).