5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene

C36H27F7O2 — CID 59328376

IUPAC5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C36H27F7O2/c1-2-3-4-17-44-27-13-7-22(8-14-27)24-9-15-30(31(37)18-24)25-10-16-29(32(38)19-25)23-5-11-26(12-6-23)36(42,43)45-28-20-33(39)35(41)34(40)21-28/h5-16,18-21H,2-4,17H2,1H3
InChIKeyDMDWOCWXJBSVME-UHFFFAOYSA-N
MW624.60 g/mol
LogP11.08
Rot. Bonds11

About 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene

5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene (PubChem CID 59328376) has the molecular formula C36H27F7O2 and a molecular weight of 624.60 g/mol. Its IUPAC name is 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
PubChem CID59328376
Molecular FormulaC36H27F7O2
Molecular Weight624.60 g/mol
Exact Mass624.19
IUPAC Name5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)c(F)c5)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C36H27F7O2/c1-2-3-4-17-44-27-13-7-22(8-14-27)24-9-15-30(31(37)18-24)25-10-16-29(32(38)19-25)23-5-11-26(12-6-23)36(42,43)45-28-20-33(39)35(41)34(40)21-28/h5-16,18-21H,2-4,17H2,1H3
InChIKeyDMDWOCWXJBSVME-UHFFFAOYSA-N
XLogP11.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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
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-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329078
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
CID 58383520
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329197
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
1-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-2-fluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 59328660
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorophenyl]benzonitrile
CID 59328723
4-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]-2-fluorophenyl]phenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328600
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59328163

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene (CID 59328376) is 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene is CCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(F)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-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
The InChIKey is DMDWOCWXJBSVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F7O2/c1-2-3-4-17-44-27-13-7-22(8-14-27)24-9-15-30(31(37)18-24)25-10-16-29(32(38)19-25)23-5-11-26(12-6-23)36(42,43)45-28-20-33(39)35(41)34(40)21-28/h5-16,18-21H,2-4,17H2,1H3.
What are the key properties of 5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene?
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene has a molecular weight of 624.60 g/mol, XLogP of 11.08, 11 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-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 59328376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).