2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine

C27H39NO — CID 6184347

IUPAC2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
SMILESCCCCCCCOc1ccc(/C=C/c2ccc(CCCCCCC)cn2)cc1
InChIInChI=1S/C27H39NO/c1-3-5-7-9-11-13-25-15-19-26(28-23-25)18-14-24-16-20-27(21-17-24)29-22-12-10-8-6-4-2/h14-21,23H,3-13,22H2,1-2H3/b18-14+
InChIKeyKWXQRCMTBUBAQS-NBVRZTHBSA-N
MW393.62 g/mol
LogP8.11
Rot. Bonds15

About 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine

2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine (PubChem CID 6184347) has the molecular formula C27H39NO and a molecular weight of 393.62 g/mol. Its IUPAC name is 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine.

Molecular Properties

Compound Name2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
PubChem CID6184347
Molecular FormulaC27H39NO
Molecular Weight393.62 g/mol
Exact Mass393.30
IUPAC Name2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
SMILESCCCCCCCOc1ccc(/C=C/c2ccc(CCCCCCC)cn2)cc1
InChIInChI=1S/C27H39NO/c1-3-5-7-9-11-13-25-15-19-26(28-23-25)18-14-24-16-20-27(21-17-24)29-22-12-10-8-6-4-2/h14-21,23H,3-13,22H2,1-2H3/b18-14+
InChIKeyKWXQRCMTBUBAQS-NBVRZTHBSA-N
XLogP8.11
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-butoxyphenyl)ethenyl]-5-propylpyridine
CID 3341850
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid
CID 101010649
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-hexoxy-4-pentylbenzene
CID 54277450
5-heptyl-2-[2-(4-pentoxyphenyl)ethyl]pyridine
CID 54099818
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
5-[2-(4-heptoxyphenyl)ethyl]-2-hexylpyridine;5-[2-(4-hexoxyphenyl)ethyl]-2-hexylpyridine;2-hexyl-5-[2-(4-octoxyphenyl)ethyl]pyridine
CID 158949131

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine?
The IUPAC name of 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine (CID 6184347) is 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine.
What is the SMILES notation for 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine?
The canonical SMILES for 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine is CCCCCCCOc1ccc(/C=C/c2ccc(CCCCCCC)cn2)cc1.
What is the InChIKey of 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine?
The InChIKey is KWXQRCMTBUBAQS-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H39NO/c1-3-5-7-9-11-13-25-15-19-26(28-23-25)18-14-24-16-20-27(21-17-24)29-22-12-10-8-6-4-2/h14-21,23H,3-13,22H2,1-2H3/b18-14+.
What are the key properties of 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine?
2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine has a molecular weight of 393.62 g/mol, XLogP of 8.11, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine is sourced from PubChem (CID 6184347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).