5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene

C29H22F6O2 — CID 134222398

IUPAC5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(OCF)c(F)c4)cc3)c(F)c2)cc1
InChIInChI=1S/C29H22F6O2/c1-2-3-18-4-6-19(7-5-18)21-10-13-24(25(31)14-21)20-8-11-22(12-9-20)29(34,35)37-23-15-26(32)28(36-17-30)27(33)16-23/h4-16H,2-3,17H2,1H3
InChIKeyGVMYSBZRHTVTJP-UHFFFAOYSA-N
MW516.48 g/mol
LogP8.82
Rot. Bonds9

About 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene

5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene (PubChem CID 134222398) has the molecular formula C29H22F6O2 and a molecular weight of 516.48 g/mol. Its IUPAC name is 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene.

Molecular Properties

Compound Name5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
PubChem CID134222398
Molecular FormulaC29H22F6O2
Molecular Weight516.48 g/mol
Exact Mass516.15
IUPAC Name5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(OCF)c(F)c4)cc3)c(F)c2)cc1
InChIInChI=1S/C29H22F6O2/c1-2-3-18-4-6-19(7-5-18)21-10-13-24(25(31)14-21)20-8-11-22(12-9-20)29(34,35)37-23-15-26(32)28(36-17-30)27(33)16-23/h4-16H,2-3,17H2,1H3
InChIKeyGVMYSBZRHTVTJP-UHFFFAOYSA-N
XLogP8.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 59328303
5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222318
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 59328660
1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329197
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 90180290
1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 90293824
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59328376
5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180015
4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
CID 59329668

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The IUPAC name of 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene (CID 134222398) is 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene.
What is the SMILES notation for 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The canonical SMILES for 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene is CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(OCF)c(F)c4)cc3)c(F)c2)cc1.
What is the InChIKey of 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The InChIKey is GVMYSBZRHTVTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2/c1-2-3-18-4-6-19(7-5-18)21-10-13-24(25(31)14-21)20-8-11-22(12-9-20)29(34,35)37-23-15-26(32)28(36-17-30)27(33)16-23/h4-16H,2-3,17H2,1H3.
What are the key properties of 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene has a molecular weight of 516.48 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene is sourced from PubChem (CID 134222398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).