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

C37H29F7O2 — CID 59328303

IUPAC5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(OCF)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C37H29F7O2/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-16-31(32(39)18-26)27-13-17-30(33(40)19-27)25-10-14-28(15-11-25)37(43,44)46-29-20-34(41)36(45-22-38)35(42)21-29/h6-21H,2-5,22H2,1H3
InChIKeyGXQJKOJSNWEUEZ-UHFFFAOYSA-N
MW638.62 g/mol
LogP11.41
Rot. Bonds12

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

5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene (PubChem CID 59328303) has the molecular formula C37H29F7O2 and a molecular weight of 638.62 g/mol. Its IUPAC name is 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene.

Molecular Properties

Compound Name5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
PubChem CID59328303
Molecular FormulaC37H29F7O2
Molecular Weight638.62 g/mol
Exact Mass638.21
IUPAC Name5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(OCF)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C37H29F7O2/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-16-31(32(39)18-26)27-13-17-30(33(40)19-27)25-10-14-28(15-11-25)37(43,44)46-29-20-34(41)36(45-22-38)35(42)21-29/h6-21H,2-5,22H2,1H3
InChIKeyGXQJKOJSNWEUEZ-UHFFFAOYSA-N
XLogP11.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 511.41
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

5-[difluoro-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222398
4-[difluoro-(4-pentylphenyl)methoxy]-1-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenyl]-2-fluorobenzene
CID 59329880
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-[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
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]phenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328600
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329078
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile
CID 59328723
2-[[4-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328427
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59328376
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59328031

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The IUPAC name of 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene (CID 59328303) is 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene.
What is the SMILES notation for 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The canonical SMILES for 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(OCF)c(F)c5)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
The InChIKey is GXQJKOJSNWEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F7O2/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-16-31(32(39)18-26)27-13-17-30(33(40)19-27)25-10-14-28(15-11-25)37(43,44)46-29-20-34(41)36(45-22-38)35(42)21-29/h6-21H,2-5,22H2,1H3.
What are the key properties of 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene?
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene has a molecular weight of 638.62 g/mol, XLogP of 11.41, 12 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-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene is sourced from PubChem (CID 59328303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).