1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene

C33H44F4O2 — CID 70177031

IUPAC1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(C(F)(F)Oc4ccc(OC(F)F)cc4)cc3)CC2)CC1
InChIInChI=1S/C33H44F4O2/c1-2-3-4-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)33(36,37)39-31-22-20-30(21-23-31)38-32(34)35/h12-13,18-25,27-28,32H,2-11,14-17H2,1H3
InChIKeyDNQRHLVMFDRIKA-UHFFFAOYSA-N
MW548.71 g/mol
LogP10.54
Rot. Bonds13

About 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene

1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene (PubChem CID 70177031) has the molecular formula C33H44F4O2 and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene
PubChem CID70177031
Molecular FormulaC33H44F4O2
Molecular Weight548.71 g/mol
Exact Mass548.33
IUPAC Name1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(C(F)(F)Oc4ccc(OC(F)F)cc4)cc3)CC2)CC1
InChIInChI=1S/C33H44F4O2/c1-2-3-4-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)33(36,37)39-31-22-20-30(21-23-31)38-32(34)35/h12-13,18-25,27-28,32H,2-11,14-17H2,1H3
InChIKeyDNQRHLVMFDRIKA-UHFFFAOYSA-N
XLogP10.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 510.54
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

2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 20653958
1-(difluoromethoxy)-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]benzene
CID 14765980
5-[difluoro-[4-[2-(4-nonylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]methoxy]-1,2,3-trifluorobenzene;methane
CID 162239496
1-(difluoromethoxy)-4-[[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-difluoromethoxy]benzene
CID 70178197
1-butyl-4-[4-[4-[4-(difluoromethoxy)phenyl]butyl]cyclohexyl]silinane
CID 54323999
1-[4-(4-decylcyclohexyl)cyclohexyl]-4-(difluoromethoxy)benzene
CID 18658967
1-(difluoromethoxy)-4-[[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-difluoromethoxy]-2-fluorobenzene
CID 70177772
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
2-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3-methoxypropan-1-ol
CID 142282233
1-[difluoro-(4-heptylphenoxy)methyl]-4-[difluoro-(4-nonylphenoxy)methyl]benzene
CID 70177776

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene?
The IUPAC name of 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene (CID 70177031) is 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene?
The canonical SMILES for 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene is CCCCCC1CCC(C2CCC(CCc3ccc(C(F)(F)Oc4ccc(OC(F)F)cc4)cc3)CC2)CC1.
What is the InChIKey of 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene?
The InChIKey is DNQRHLVMFDRIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F4O2/c1-2-3-4-5-24-8-14-27(15-9-24)28-16-10-25(11-17-28)6-7-26-12-18-29(19-13-26)33(36,37)39-31-22-20-30(21-23-31)38-32(34)35/h12-13,18-25,27-28,32H,2-11,14-17H2,1H3.
What are the key properties of 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene?
1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene has a molecular weight of 548.71 g/mol, XLogP of 10.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[difluoro-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]methoxy]benzene is sourced from PubChem (CID 70177031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).