2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene

C26H22F8O — CID 139758517

IUPAC2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
SMILESCCCc1cc(F)c(CCc2cc(F)c(CCc3cc(F)c(OC(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C26H22F8O/c1-2-3-14-8-19(27)17(20(28)9-14)6-4-15-10-21(29)18(22(30)11-15)7-5-16-12-23(31)25(24(32)13-16)35-26(33)34/h8-13,26H,2-7H2,1H3
InChIKeyDPGNRQRUCBZWHU-UHFFFAOYSA-N
MW502.45 g/mol
LogP7.65
Rot. Bonds10

About 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene

2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene (PubChem CID 139758517) has the molecular formula C26H22F8O and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
PubChem CID139758517
Molecular FormulaC26H22F8O
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene
SMILESCCCc1cc(F)c(CCc2cc(F)c(CCc3cc(F)c(OC(F)F)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C26H22F8O/c1-2-3-14-8-19(27)17(20(28)9-14)6-4-15-10-21(29)18(22(30)11-15)7-5-16-12-23(31)25(24(32)13-16)35-26(33)34/h8-13,26H,2-7H2,1H3
InChIKeyDPGNRQRUCBZWHU-UHFFFAOYSA-N
XLogP7.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 139758585
2-(difluoromethoxy)-6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoronaphthalene
CID 139855620
4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-2-(4-ethylphenyl)-3,5-difluorophenol
CID 173305926
2-(difluoromethoxy)-6-(2,6-difluoro-4-propylphenyl)-1,3,8-trifluoronaphthalene
CID 139855442
5-(3-bromopropyl)-2-(difluoromethoxy)-1,3-difluorobenzene
CID 22913855
2-chloro-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758596
2-chloro-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]phenyl]ethyl]-1,3-difluorobenzene
CID 139758575
2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758572
2-[2-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758592
2-(bromomethyl)-1,3-difluoro-5-propylbenzene
CID 142578213
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
2-[2-(4-butoxy-3-fluorophenyl)ethyl]-5-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3-difluorobenzene
CID 139758552

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene (CID 139758517) is 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene is CCCc1cc(F)c(CCc2cc(F)c(CCc3cc(F)c(OC(F)F)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene?
The InChIKey is DPGNRQRUCBZWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F8O/c1-2-3-14-8-19(27)17(20(28)9-14)6-4-15-10-21(29)18(22(30)11-15)7-5-16-12-23(31)25(24(32)13-16)35-26(33)34/h8-13,26H,2-7H2,1H3.
What are the key properties of 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene?
2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene has a molecular weight of 502.45 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2,6-difluorophenyl]ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 139758517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).