2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene

C39H28F4O2 — CID 118260655

IUPAC2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene
SMILESCc1cc(-c2ccc(-c3ccc(F)cc3)c(F)c2)ccc1OCOc1ccc(-c2ccc(-c3ccc(F)cc3)c(F)c2)cc1C
InChIInChI=1S/C39H28F4O2/c1-24-19-28(30-7-15-34(36(42)21-30)26-3-11-32(40)12-4-26)9-17-38(24)44-23-45-39-18-10-29(20-25(39)2)31-8-16-35(37(43)22-31)27-5-13-33(41)14-6-27/h3-22H,23H2,1-2H3
InChIKeyQEQRTCPMEHFQLN-UHFFFAOYSA-N
MW604.64 g/mol
LogP10.94
Rot. Bonds8

About 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene

2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene (PubChem CID 118260655) has the molecular formula C39H28F4O2 and a molecular weight of 604.64 g/mol. Its IUPAC name is 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene
PubChem CID118260655
Molecular FormulaC39H28F4O2
Molecular Weight604.64 g/mol
Exact Mass604.20
IUPAC Name2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene
SMILESCc1cc(-c2ccc(-c3ccc(F)cc3)c(F)c2)ccc1OCOc1ccc(-c2ccc(-c3ccc(F)cc3)c(F)c2)cc1C
InChIInChI=1S/C39H28F4O2/c1-24-19-28(30-7-15-34(36(42)21-30)26-3-11-32(40)12-4-26)9-17-38(24)44-23-45-39-18-10-29(20-25(39)2)31-8-16-35(37(43)22-31)27-5-13-33(41)14-6-27/h3-22H,23H2,1-2H3
InChIKeyQEQRTCPMEHFQLN-UHFFFAOYSA-N
XLogP10.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene
CID 118260686
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
CID 118260681
4-(4-chlorophenyl)-2-fluoro-1-(4-fluorophenyl)benzene
CID 176837829
2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]-1-(4-methylphenyl)benzene;2-fluoro-1-(4-methylphenyl)-4-[[4-(4-methylphenyl)phenoxy]methoxy]benzene;1-methyl-4-[4-[[4-(4-methylphenyl)phenoxy]methoxy]phenyl]benzene
CID 162217694
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
2-[4-[2-fluoro-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027175
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
3-fluoro-4-(4-methoxy-3-methylphenyl)aniline
CID 65436397
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658
2,3-difluoro-1-[2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]-4-methylbenzene
CID 58756075
2-[4-(4-fluorophenyl)-3-methylphenoxy]ethanamine
CID 163407569

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene?
The IUPAC name of 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene (CID 118260655) is 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene?
The canonical SMILES for 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene is Cc1cc(-c2ccc(-c3ccc(F)cc3)c(F)c2)ccc1OCOc1ccc(-c2ccc(-c3ccc(F)cc3)c(F)c2)cc1C.
What is the InChIKey of 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene?
The InChIKey is QEQRTCPMEHFQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F4O2/c1-24-19-28(30-7-15-34(36(42)21-30)26-3-11-32(40)12-4-26)9-17-38(24)44-23-45-39-18-10-29(20-25(39)2)31-8-16-35(37(43)22-31)27-5-13-33(41)14-6-27/h3-22H,23H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene?
2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene has a molecular weight of 604.64 g/mol, XLogP of 10.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene is sourced from PubChem (CID 118260655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).