1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene

C49H47F5O4 — CID 118260686

IUPAC1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene
SMILESCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(F)c5)cc4C)c(C)c3)cc2F)cc1
InChIInChI=1S/C49H47F5O4/c1-33-29-37(39-15-23-43(45(50)31-39)35-11-19-41(55-3)20-12-35)17-25-47(33)56-27-9-7-5-4-6-8-10-28-57-48-26-18-38(30-34(48)2)40-16-24-44(46(51)32-40)36-13-21-42(22-14-36)58-49(52,53)54/h11-26,29-32H,4-10,27-28H2,1-3H3
InChIKeyWWBRBRNIIUGSLL-UHFFFAOYSA-N
MW794.90 g/mol
LogP14.35
Rot. Bonds18

About 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene

1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene (PubChem CID 118260686) has the molecular formula C49H47F5O4 and a molecular weight of 794.90 g/mol. Its IUPAC name is 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene
PubChem CID118260686
Molecular FormulaC49H47F5O4
Molecular Weight794.90 g/mol
Exact Mass794.34
IUPAC Name1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene
SMILESCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(F)c5)cc4C)c(C)c3)cc2F)cc1
InChIInChI=1S/C49H47F5O4/c1-33-29-37(39-15-23-43(45(50)31-39)35-11-19-41(55-3)20-12-35)17-25-47(33)56-27-9-7-5-4-6-8-10-28-57-48-26-18-38(30-34(48)2)40-16-24-44(46(51)32-40)36-13-21-42(22-14-36)58-49(52,53)54/h11-26,29-32H,4-10,27-28H2,1-3H3
InChIKeyWWBRBRNIIUGSLL-UHFFFAOYSA-N
XLogP14.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.90
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260684
2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene
CID 118260655
2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260647
2-fluoro-1-(4-pentoxyphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 151633281
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
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-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
4-ethyl-2-fluoro-1-(4-methoxyphenyl)benzene
CID 146522341

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene?
The IUPAC name of 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene (CID 118260686) is 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene.
What is the SMILES notation for 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene?
The canonical SMILES for 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene is COc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(F)c5)cc4C)c(C)c3)cc2F)cc1.
What is the InChIKey of 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene?
The InChIKey is WWBRBRNIIUGSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47F5O4/c1-33-29-37(39-15-23-43(45(50)31-39)35-11-19-41(55-3)20-12-35)17-25-47(33)56-27-9-7-5-4-6-8-10-28-57-48-26-18-38(30-34(48)2)40-16-24-44(46(51)32-40)36-13-21-42(22-14-36)58-49(52,53)54/h11-26,29-32H,4-10,27-28H2,1-3H3.
What are the key properties of 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene?
1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene has a molecular weight of 794.90 g/mol, XLogP of 14.35, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene is sourced from PubChem (CID 118260686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).