2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene

C27H37FO — CID 123190962

IUPAC2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene
SMILESCCCCCCCCOc1ccc(C=Cc2ccc(CCCCC)cc2)c(F)c1
InChIInChI=1S/C27H37FO/c1-3-5-7-8-9-11-21-29-26-20-19-25(27(28)22-26)18-17-24-15-13-23(14-16-24)12-10-6-4-2/h13-20,22H,3-12,21H2,1-2H3
InChIKeySUBJDUKKUOVUKB-UHFFFAOYSA-N
MW396.59 g/mol
LogP8.47
Rot. Bonds14

About 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene

2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene (PubChem CID 123190962) has the molecular formula C27H37FO and a molecular weight of 396.59 g/mol. Its IUPAC name is 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene
PubChem CID123190962
Molecular FormulaC27H37FO
Molecular Weight396.59 g/mol
Exact Mass396.28
IUPAC Name2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene
SMILESCCCCCCCCOc1ccc(C=Cc2ccc(CCCCC)cc2)c(F)c1
InChIInChI=1S/C27H37FO/c1-3-5-7-8-9-11-21-29-26-20-19-25(27(28)22-26)18-17-24-15-13-23(14-16-24)12-10-6-4-2/h13-20,22H,3-12,21H2,1-2H3
InChIKeySUBJDUKKUOVUKB-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-hexoxy-4-pentylbenzene
CID 54277450
2-[(E)-2-(4-heptoxyphenyl)ethenyl]-5-heptylpyridine
CID 6184347
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-[4-[(E)-2-(4-but-3-enoxy-2-fluorophenyl)ethenyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430402
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
1-butyl-4-[6-(4-pentoxyphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 54336276
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
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
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene?
The IUPAC name of 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene (CID 123190962) is 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene.
What is the SMILES notation for 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene?
The canonical SMILES for 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene is CCCCCCCCOc1ccc(C=Cc2ccc(CCCCC)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene?
The InChIKey is SUBJDUKKUOVUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FO/c1-3-5-7-8-9-11-21-29-26-20-19-25(27(28)22-26)18-17-24-15-13-23(14-16-24)12-10-6-4-2/h13-20,22H,3-12,21H2,1-2H3.
What are the key properties of 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene?
2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene has a molecular weight of 396.59 g/mol, XLogP of 8.47, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-octoxy-1-[2-(4-pentylphenyl)ethenyl]benzene is sourced from PubChem (CID 123190962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).