5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene

C33H22F6O — CID 145464102

IUPAC5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(C)c(F)c5)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C33H22F6O/c1-19-3-9-25(10-4-19)33(38,39)40-26-11-5-21(6-12-26)22-7-13-27(31(36)15-22)23-8-14-28(32(37)16-23)24-17-29(34)20(2)30(35)18-24/h3-18H,1-2H3
InChIKeyOMKPRLBMGUEJQW-UHFFFAOYSA-N
MW548.53 g/mol
LogP9.99
Rot. Bonds6

About 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene

5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene (PubChem CID 145464102) has the molecular formula C33H22F6O and a molecular weight of 548.53 g/mol. Its IUPAC name is 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene.

Molecular Properties

Compound Name5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
PubChem CID145464102
Molecular FormulaC33H22F6O
Molecular Weight548.53 g/mol
Exact Mass548.16
IUPAC Name5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(C)c(F)c5)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C33H22F6O/c1-19-3-9-25(10-4-19)33(38,39)40-26-11-5-21(6-12-26)22-7-13-27(31(36)15-22)23-8-14-28(32(37)16-23)24-17-29(34)20(2)30(35)18-24/h3-18H,1-2H3
InChIKeyOMKPRLBMGUEJQW-UHFFFAOYSA-N
XLogP9.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604
4-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-2-fluoro-1-methylbenzene
CID 21353267
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 134236074
5-[4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-propylbenzene
CID 59328953
4-[4-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenol
CID 134241601
4-[4-[4-[difluoro-(4-pentylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluoro-1-[3-fluoro-4-(2-fluoroethyl)phenyl]benzene
CID 59329668
2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223746
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
5-[difluoro-[4-[2-fluoro-4-[2-fluoro-4-(4-pentoxyphenyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 59328376
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene;bis(5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluorobenzene);2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene;2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene;bis(2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene);bis(2-[difluoro-(4-methylphenoxy)methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene)
CID 158768685
[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]phenyl]phenyl]methylsilane
CID 123857740

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene?
The IUPAC name of 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene (CID 145464102) is 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene.
What is the SMILES notation for 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene?
The canonical SMILES for 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene is Cc1ccc(C(F)(F)Oc2ccc(-c3ccc(-c4ccc(-c5cc(F)c(C)c(F)c5)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene?
The InChIKey is OMKPRLBMGUEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6O/c1-19-3-9-25(10-4-19)33(38,39)40-26-11-5-21(6-12-26)22-7-13-27(31(36)15-22)23-8-14-28(32(37)16-23)24-17-29(34)20(2)30(35)18-24/h3-18H,1-2H3.
What are the key properties of 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene?
5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene has a molecular weight of 548.53 g/mol, XLogP of 9.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene is sourced from PubChem (CID 145464102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).