2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene

C34H36F4O2 — CID 145151861

IUPAC2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene
SMILESCC(CCCCOC1=CCC(c2ccc(F)cc2)C(F)=C1)CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C34H36F4O2/c1-24(6-2-4-20-39-29-16-18-31(33(37)22-29)25-8-12-27(35)13-9-25)7-3-5-21-40-30-17-19-32(34(38)23-30)26-10-14-28(36)15-11-26/h8-18,22-24,32H,2-7,19-21H2,1H3
InChIKeyBLTKPSPUQYHLGU-UHFFFAOYSA-N
MW552.65 g/mol
LogP10.07
Rot. Bonds14

About 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene

2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene (PubChem CID 145151861) has the molecular formula C34H36F4O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene
PubChem CID145151861
Molecular FormulaC34H36F4O2
Molecular Weight552.65 g/mol
Exact Mass552.27
IUPAC Name2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene
SMILESCC(CCCCOC1=CCC(c2ccc(F)cc2)C(F)=C1)CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C34H36F4O2/c1-24(6-2-4-20-39-29-16-18-31(33(37)22-29)25-8-12-27(35)13-9-25)7-3-5-21-40-30-17-19-32(34(38)23-30)26-10-14-28(36)15-11-26/h8-18,22-24,32H,2-7,19-21H2,1H3
InChIKeyBLTKPSPUQYHLGU-UHFFFAOYSA-N
XLogP10.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 510.07
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-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
CID 122542657
1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol
CID 122542539
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681
2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene
CID 122542725
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
4-[4-[8-[4-(4-cyanophenyl)-3-fluorophenoxy]octyl]-2-fluorophenyl]benzonitrile;2-fluoro-4-[4-[3-fluoro-4-(4-fluorophenyl)phenoxy]butyl]-1-(4-fluorophenyl)benzene;2-fluoro-4-[6-[3-fluoro-4-(4-fluorophenyl)phenoxy]hexyl]-1-(4-fluorophenyl)benzene
CID 159057250
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid
CID 94036766
1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
2-fluoro-4-[5-[3-fluoro-4-(4-propylphenyl)phenoxy]-3-(trifluoromethyl)pentoxy]-1-(4-propylphenyl)benzene
CID 134273664
2-[4-(4-fluorophenyl)-3-methylphenoxy]ethanamine
CID 163407569
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene?
The IUPAC name of 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene (CID 145151861) is 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene.
What is the SMILES notation for 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene?
The canonical SMILES for 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene is CC(CCCCOC1=CCC(c2ccc(F)cc2)C(F)=C1)CCCCOc1ccc(-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene?
The InChIKey is BLTKPSPUQYHLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4O2/c1-24(6-2-4-20-39-29-16-18-31(33(37)22-29)25-8-12-27(35)13-9-25)7-3-5-21-40-30-17-19-32(34(38)23-30)26-10-14-28(36)15-11-26/h8-18,22-24,32H,2-7,19-21H2,1H3.
What are the key properties of 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene?
2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene has a molecular weight of 552.65 g/mol, XLogP of 10.07, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene is sourced from PubChem (CID 145151861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).