1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene

C39H32F8O2 — CID 59328591

IUPAC1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(CCC(F)(F)Oc5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1
InChIInChI=1S/C39H32F8O2/c1-2-3-4-5-25-6-8-26(9-7-25)29-13-18-33(36(42)22-29)27-10-14-30(15-11-27)39(46,47)49-32-16-12-28(35(41)23-32)20-21-38(44,45)48-31-17-19-34(40)37(43)24-31/h6-19,22-24H,2-5,20-21H2,1H3
InChIKeyZMCAISJZIXBICI-UHFFFAOYSA-N
MW684.67 g/mol
LogP12.04
Rot. Bonds14

About 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene

1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene (PubChem CID 59328591) has the molecular formula C39H32F8O2 and a molecular weight of 684.67 g/mol. Its IUPAC name is 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene
PubChem CID59328591
Molecular FormulaC39H32F8O2
Molecular Weight684.67 g/mol
Exact Mass684.23
IUPAC Name1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(CCC(F)(F)Oc5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1
InChIInChI=1S/C39H32F8O2/c1-2-3-4-5-25-6-8-26(9-7-25)29-13-18-33(36(42)22-29)27-10-14-30(15-11-27)39(46,47)49-32-16-12-28(35(41)23-32)20-21-38(44,45)48-31-17-19-34(40)37(43)24-31/h6-19,22-24H,2-5,20-21H2,1H3
InChIKeyZMCAISJZIXBICI-UHFFFAOYSA-N
XLogP12.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 512.04
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

4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
CID 59329668
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
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]phenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328600
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile
CID 59328723
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(2-fluoroethyl)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329784
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 59328303
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328031
4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 134602727
2-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(fluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 59329135

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene?
The IUPAC name of 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene (CID 59328591) is 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene?
The canonical SMILES for 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(CCC(F)(F)Oc5ccc(F)c(F)c5)c(F)c4)cc3)c(F)c2)cc1.
What is the InChIKey of 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene?
The InChIKey is ZMCAISJZIXBICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F8O2/c1-2-3-4-5-25-6-8-26(9-7-25)29-13-18-33(36(42)22-29)27-10-14-30(15-11-27)39(46,47)49-32-16-12-28(35(41)23-32)20-21-38(44,45)48-31-17-19-34(40)37(43)24-31/h6-19,22-24H,2-5,20-21H2,1H3.
What are the key properties of 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene?
1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene has a molecular weight of 684.67 g/mol, XLogP of 12.04, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(3,4-difluorophenoxy)-3,3-difluoropropyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-2-fluoro-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 59328591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).