2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene

C36H38F4O2 — CID 122542657

IUPAC2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
SMILESCC(CCCCCOc1ccc(-c2ccc(F)cc2)c(F)c1)CCCCCOc1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C36H38F4O2/c1-26(8-4-2-6-22-41-31-18-20-33(35(39)24-31)27-10-14-29(37)15-11-27)9-5-3-7-23-42-32-19-21-34(36(40)25-32)28-12-16-30(38)17-13-28/h10-21,24-26H,2-9,22-23H2,1H3
InChIKeyOUMQFEIGWDHAPC-UHFFFAOYSA-N
MW578.69 g/mol
LogP10.79
Rot. Bonds16

About 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene

2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene (PubChem CID 122542657) has the molecular formula C36H38F4O2 and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
PubChem CID122542657
Molecular FormulaC36H38F4O2
Molecular Weight578.69 g/mol
Exact Mass578.28
IUPAC Name2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
SMILESCC(CCCCCOc1ccc(-c2ccc(F)cc2)c(F)c1)CCCCCOc1ccc(-c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C36H38F4O2/c1-26(8-4-2-6-22-41-31-18-20-33(35(39)24-31)27-10-14-29(37)15-11-27)9-5-3-7-23-42-32-19-21-34(36(40)25-32)28-12-16-30(38)17-13-28/h10-21,24-26H,2-9,22-23H2,1H3
InChIKeyOUMQFEIGWDHAPC-UHFFFAOYSA-N
XLogP10.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 510.79
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

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-[9-[5-fluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]oxy-5-methylnonoxy]-1-(4-fluorophenyl)benzene
CID 145151861
2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene
CID 122542725
1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
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
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
CID 14766271
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
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
2-[4-(4-fluorophenyl)-3-methylphenoxy]ethanamine
CID 163407569

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene?
The IUPAC name of 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene (CID 122542657) is 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene.
What is the SMILES notation for 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene?
The canonical SMILES for 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene is CC(CCCCCOc1ccc(-c2ccc(F)cc2)c(F)c1)CCCCCOc1ccc(-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene?
The InChIKey is OUMQFEIGWDHAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4O2/c1-26(8-4-2-6-22-41-31-18-20-33(35(39)24-31)27-10-14-29(37)15-11-27)9-5-3-7-23-42-32-19-21-34(36(40)25-32)28-12-16-30(38)17-13-28/h10-21,24-26H,2-9,22-23H2,1H3.
What are the key properties of 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene?
2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene has a molecular weight of 578.69 g/mol, XLogP of 10.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene is sourced from PubChem (CID 122542657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).