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

C36H26ClF7O — CID 59328744

IUPAC2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C36H26ClF7O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-13-27(30(38)16-23)24-11-14-28(31(39)17-24)25-12-15-29(32(40)18-25)36(43,44)45-26-19-33(41)35(37)34(42)20-26/h6-20H,2-5H2,1H3
InChIKeyKKDOADXHGMTOSM-UHFFFAOYSA-N
MW643.04 g/mol
LogP11.90
Rot. Bonds10

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

2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene (PubChem CID 59328744) has the molecular formula C36H26ClF7O and a molecular weight of 643.04 g/mol. Its IUPAC name is 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene
PubChem CID59328744
Molecular FormulaC36H26ClF7O
Molecular Weight643.04 g/mol
Exact Mass642.16
IUPAC Name2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C36H26ClF7O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-13-27(30(38)16-23)24-11-14-28(31(39)17-24)25-12-15-29(32(40)18-25)36(43,44)45-26-19-33(41)35(37)34(42)20-26/h6-20H,2-5H2,1H3
InChIKeyKKDOADXHGMTOSM-UHFFFAOYSA-N
XLogP11.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.04
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-chloro-5-[[2,6-difluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-difluoromethoxy]-1,3-difluorobenzene
CID 59329393
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 59329770
1-[4-[4-(4-chloro-3-fluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-4-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-2-fluorobenzene
CID 59328367
1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
CID 59329166
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329443
1-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 59329197
5-[[4-[(E)-1,2-difluoro-2-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]ethenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59328936
5-[4-[4-[difluoro-[2-fluoro-4-[(E)-2-(4-pentylphenyl)ethenyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59329136
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-heptylphenyl)phenyl]phenyl]benzene
CID 59329495
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]phenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383742

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene?
The IUPAC name of 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene (CID 59328744) is 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene.
What is the SMILES notation for 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene?
The canonical SMILES for 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene?
The InChIKey is KKDOADXHGMTOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClF7O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-13-27(30(38)16-23)24-11-14-28(31(39)17-24)25-12-15-29(32(40)18-25)36(43,44)45-26-19-33(41)35(37)34(42)20-26/h6-20H,2-5H2,1H3.
What are the key properties of 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene?
2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene has a molecular weight of 643.04 g/mol, XLogP of 11.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]methoxy]-1,3-difluorobenzene is sourced from PubChem (CID 59328744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).