1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene

C26H34F2O — CID 22991350

IUPAC1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene
SMILESCCCCCCCCc1ccc(COc2ccc(/C(F)=C(/F)CCC)cc2)cc1
InChIInChI=1S/C26H34F2O/c1-3-5-6-7-8-9-11-21-12-14-22(15-13-21)20-29-24-18-16-23(17-19-24)26(28)25(27)10-4-2/h12-19H,3-11,20H2,1-2H3/b26-25-
InChIKeyNHPHAXIAQKWKRS-QPLCGJKRSA-N
MW400.55 g/mol
LogP8.58
Rot. Bonds13

About 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene

1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene (PubChem CID 22991350) has the molecular formula C26H34F2O and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene.

Molecular Properties

Compound Name1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene
PubChem CID22991350
Molecular FormulaC26H34F2O
Molecular Weight400.55 g/mol
Exact Mass400.26
IUPAC Name1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene
SMILESCCCCCCCCc1ccc(COc2ccc(/C(F)=C(/F)CCC)cc2)cc1
InChIInChI=1S/C26H34F2O/c1-3-5-6-7-8-9-11-21-12-14-22(15-13-21)20-29-24-18-16-23(17-19-24)26(28)25(27)10-4-2/h12-19H,3-11,20H2,1-2H3/b26-25-
InChIKeyNHPHAXIAQKWKRS-QPLCGJKRSA-N
XLogP8.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-4-[2-[4-[(E)-1,2-difluoronon-1-enyl]phenyl]ethyl]benzene
CID 70029827
1-[(E)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 70184913
1-[(Z)-1,2-difluoronon-1-enyl]-4-(4-nonylphenyl)benzene
CID 22123920
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
CID 54227321
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
1-[4-[(4-pentylphenyl)methoxy]phenyl]ethanol
CID 139765630
1-hexoxy-4-pentylbenzene
CID 54277450
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757
4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
CID 59265322

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene?
The IUPAC name of 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene (CID 22991350) is 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene.
What is the SMILES notation for 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene?
The canonical SMILES for 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene is CCCCCCCCc1ccc(COc2ccc(/C(F)=C(/F)CCC)cc2)cc1.
What is the InChIKey of 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene?
The InChIKey is NHPHAXIAQKWKRS-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H34F2O/c1-3-5-6-7-8-9-11-21-12-14-22(15-13-21)20-29-24-18-16-23(17-19-24)26(28)25(27)10-4-2/h12-19H,3-11,20H2,1-2H3/b26-25-.
What are the key properties of 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene?
1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene has a molecular weight of 400.55 g/mol, XLogP of 8.58, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene is sourced from PubChem (CID 22991350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).