2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine

C32H47NO5 — CID 67801976

IUPAC2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine
SMILESCCCCCCOCCCCc1ccccc1C1OC=C(c2ccc(OCCCCOCCCC)nc2)O1
InChIInChI=1S/C32H47NO5/c1-3-5-7-11-21-35-22-12-10-16-27-15-8-9-17-29(27)32-37-26-30(38-32)28-18-19-31(33-25-28)36-24-14-13-23-34-20-6-4-2/h8-9,15,17-19,25-26,32H,3-7,10-14,16,20-24H2,1-2H3
InChIKeyIFFCQYOHGMCRMA-UHFFFAOYSA-N
MW525.73 g/mol
LogP8.02
Rot. Bonds21

About 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine

2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine (PubChem CID 67801976) has the molecular formula C32H47NO5 and a molecular weight of 525.73 g/mol. Its IUPAC name is 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine.

Molecular Properties

Compound Name2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine
PubChem CID67801976
Molecular FormulaC32H47NO5
Molecular Weight525.73 g/mol
Exact Mass525.35
IUPAC Name2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine
SMILESCCCCCCOCCCCc1ccccc1C1OC=C(c2ccc(OCCCCOCCCC)nc2)O1
InChIInChI=1S/C32H47NO5/c1-3-5-7-11-21-35-22-12-10-16-27-15-8-9-17-29(27)32-37-26-30(38-32)28-18-19-31(33-25-28)36-24-14-13-23-34-20-6-4-2/h8-9,15,17-19,25-26,32H,3-7,10-14,16,20-24H2,1-2H3
InChIKeyIFFCQYOHGMCRMA-UHFFFAOYSA-N
XLogP8.02
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 58.02
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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Related Compounds

2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine
CID 67802133
5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine
CID 57187765
2-(4-butoxybutoxy)-5-[6-(4-butoxybutoxy)-3-pyridinyl]pyrazine
CID 22412891
3-(4-butoxybutoxy)-6-(6-heptyl-3-pyridinyl)pyridazine
CID 22412684
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
5-(4-ethylphenyl)-2-pentoxypyridine
CID 138716515
5-(4-decyl-2,3-difluorophenyl)-2-(6-hexoxy-3-pyridinyl)pyrimidine
CID 19359112
1-cyclopropyl-2-hexylbenzene
CID 172995295
2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050316
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657337
2-(6-octoxy-3-pyridinyl)pyrimidin-5-ol
CID 19389361

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine?
The IUPAC name of 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine (CID 67801976) is 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine.
What is the SMILES notation for 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine?
The canonical SMILES for 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine is CCCCCCOCCCCc1ccccc1C1OC=C(c2ccc(OCCCCOCCCC)nc2)O1.
What is the InChIKey of 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine?
The InChIKey is IFFCQYOHGMCRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO5/c1-3-5-7-11-21-35-22-12-10-16-27-15-8-9-17-29(27)32-37-26-30(38-32)28-18-19-31(33-25-28)36-24-14-13-23-34-20-6-4-2/h8-9,15,17-19,25-26,32H,3-7,10-14,16,20-24H2,1-2H3.
What are the key properties of 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine?
2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine has a molecular weight of 525.73 g/mol, XLogP of 8.02, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine is sourced from PubChem (CID 67801976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).