1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene

C25H23F3O — CID 54000160

IUPAC1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene
SMILESCC=CCCCc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(F)c1
InChIInChI=1S/C25H23F3O/c1-2-3-4-5-6-18-7-16-23(24(26)17-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)29-25(27)28/h2-3,7-17,25H,4-6H2,1H3
InChIKeyKKZLAHJRUSAXBA-UHFFFAOYSA-N
MW396.45 g/mol
LogP7.66
Rot. Bonds8

About 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene

1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene (PubChem CID 54000160) has the molecular formula C25H23F3O and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene.

Molecular Properties

Compound Name1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene
PubChem CID54000160
Molecular FormulaC25H23F3O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene
SMILESCC=CCCCc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(F)c1
InChIInChI=1S/C25H23F3O/c1-2-3-4-5-6-18-7-16-23(24(26)17-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)29-25(27)28/h2-3,7-17,25H,4-6H2,1H3
InChIKeyKKZLAHJRUSAXBA-UHFFFAOYSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-[4-[4-[(E)-pent-3-enyl]phenyl]phenoxy]methanol
CID 126620452
1-(4-ethylphenyl)-2-fluoro-4-(4-pent-3-enylphenyl)benzene
CID 76678385
(1S)-1-[4-[2-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]phenoxy]-2-methylprop-2-en-1-ol
CID 146184933
2-[4-[4-(difluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868687
1-[4-(difluoromethoxy)phenyl]-2-fluoro-4-(4-propoxyphenyl)benzene
CID 67799012
4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
CID 129130534
2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139855856
1-(4-but-3-enylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-but-3-enylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylphenyl)benzene;4-(4-but-3-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 161078313
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
1-chloro-4-[4-[(Z)-hex-4-enyl]phenyl]benzene
CID 71056346
1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
CID 139764185
2-[4-(difluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139884200

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene?
The IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene (CID 54000160) is 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene.
What is the SMILES notation for 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene?
The canonical SMILES for 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene is CC=CCCCc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(F)c1.
What is the InChIKey of 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene?
The InChIKey is KKZLAHJRUSAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O/c1-2-3-4-5-6-18-7-16-23(24(26)17-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)29-25(27)28/h2-3,7-17,25H,4-6H2,1H3.
What are the key properties of 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene?
1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene has a molecular weight of 396.45 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene is sourced from PubChem (CID 54000160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).