2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine

C34H49NO4 — CID 67802133

IUPAC2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine
SMILESCCCCOCCCCOc1ccc(C2=COC(c3ccccc3CCCCCCCCCC3CC3)O2)cn1
InChIInChI=1S/C34H49NO4/c1-2-3-23-36-24-13-14-25-37-33-22-21-30(26-35-33)32-27-38-34(39-32)31-18-12-11-17-29(31)16-10-8-6-4-5-7-9-15-28-19-20-28/h11-12,17-18,21-22,26-28,34H,2-10,13-16,19-20,23-25H2,1H3
InChIKeyYZNBWLAWLMHIOT-UHFFFAOYSA-N
MW535.77 g/mol
LogP9.17
Rot. Bonds21

About 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine

2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine (PubChem CID 67802133) has the molecular formula C34H49NO4 and a molecular weight of 535.77 g/mol. Its IUPAC name is 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine.

Molecular Properties

Compound Name2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine
PubChem CID67802133
Molecular FormulaC34H49NO4
Molecular Weight535.77 g/mol
Exact Mass535.37
IUPAC Name2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine
SMILESCCCCOCCCCOc1ccc(C2=COC(c3ccccc3CCCCCCCCCC3CC3)O2)cn1
InChIInChI=1S/C34H49NO4/c1-2-3-23-36-24-13-14-25-37-33-22-21-30(26-35-33)32-27-38-34(39-32)31-18-12-11-17-29(31)16-10-8-6-4-5-7-9-15-28-19-20-28/h11-12,17-18,21-22,26-28,34H,2-10,13-16,19-20,23-25H2,1H3
InChIKeyYZNBWLAWLMHIOT-UHFFFAOYSA-N
XLogP9.17
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 59.17
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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Related Compounds

2-(4-butoxybutoxy)-5-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyridine
CID 67801976
5-[4-(4-hexoxybutyl)phenyl]-2-[2-[2-(4-hexoxybutyl)phenyl]-1,3-dioxol-4-yl]pyrimidine
CID 57187765
2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050316
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
2-(4-butoxybutoxy)-5-[6-(4-butoxybutoxy)-3-pyridinyl]pyrazine
CID 22412891
5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
CID 19083592
CID 19050471
CID 19050471
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139778571
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine?
The IUPAC name of 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine (CID 67802133) is 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine.
What is the SMILES notation for 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine?
The canonical SMILES for 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine is CCCCOCCCCOc1ccc(C2=COC(c3ccccc3CCCCCCCCCC3CC3)O2)cn1.
What is the InChIKey of 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine?
The InChIKey is YZNBWLAWLMHIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO4/c1-2-3-23-36-24-13-14-25-37-33-22-21-30(26-35-33)32-27-38-34(39-32)31-18-12-11-17-29(31)16-10-8-6-4-5-7-9-15-28-19-20-28/h11-12,17-18,21-22,26-28,34H,2-10,13-16,19-20,23-25H2,1H3.
What are the key properties of 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine?
2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine has a molecular weight of 535.77 g/mol, XLogP of 9.17, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxybutoxy)-5-[2-[2-(9-cyclopropylnonyl)phenyl]-1,3-dioxol-4-yl]pyridine is sourced from PubChem (CID 67802133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).