4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine

C25H35NO3 — CID 101367591

IUPAC4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine
SMILESCCCCOc1ccc(/C=C/c2ccncc2)c(OCCCC)c1OCCCC
InChIInChI=1S/C25H35NO3/c1-4-7-18-27-23-13-12-22(11-10-21-14-16-26-17-15-21)24(28-19-8-5-2)25(23)29-20-9-6-3/h10-17H,4-9,18-20H2,1-3H3/b11-10+
InChIKeyXMMFIHUMCYXTNH-ZHACJKMWSA-N
MW397.56 g/mol
LogP6.79
Rot. Bonds14

About 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine

4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine (PubChem CID 101367591) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine.

Molecular Properties

Compound Name4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine
PubChem CID101367591
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine
SMILESCCCCOc1ccc(/C=C/c2ccncc2)c(OCCCC)c1OCCCC
InChIInChI=1S/C25H35NO3/c1-4-7-18-27-23-13-12-22(11-10-21-14-16-26-17-15-21)24(28-19-8-5-2)25(23)29-20-9-6-3/h10-17H,4-9,18-20H2,1-3H3/b11-10+
InChIKeyXMMFIHUMCYXTNH-ZHACJKMWSA-N
XLogP6.79
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.79
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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Related Compounds

4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
4-[(E)-2-[2-ethoxy-5-propoxy-4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]pyridine
CID 159504088
4-[(E)-2-[9,10-didodecoxy-6-[(E)-2-pyridin-4-ylethenyl]anthracen-2-yl]ethenyl]pyridine
CID 132518574
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
4-[(E)-2-[1-(2-methoxyethoxy)naphthalen-2-yl]ethenyl]pyridine
CID 10268858
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
3-(2-phenylethenyl)-2,6-dipropoxyphenol
CID 174666093
1-butoxy-3,4-diethoxy-2-propoxybenzene
CID 70308911
bis(2,3,4-tributoxyphenyl)silyloxy-bis(2,3,4-tributoxyphenyl)silane
CID 137329899
1,4-dibutoxynaphthalene
CID 22016411
4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium
CID 139200395

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine?
The IUPAC name of 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine (CID 101367591) is 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine.
What is the SMILES notation for 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine?
The canonical SMILES for 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine is CCCCOc1ccc(/C=C/c2ccncc2)c(OCCCC)c1OCCCC.
What is the InChIKey of 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine?
The InChIKey is XMMFIHUMCYXTNH-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H35NO3/c1-4-7-18-27-23-13-12-22(11-10-21-14-16-26-17-15-21)24(28-19-8-5-2)25(23)29-20-9-6-3/h10-17H,4-9,18-20H2,1-3H3/b11-10+.
What are the key properties of 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine?
4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine has a molecular weight of 397.56 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2,3,4-tributoxyphenyl)ethenyl]pyridine is sourced from PubChem (CID 101367591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).