1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene

C28H26F6O2 — CID 143772822

IUPAC1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)OC4CCC(C)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H26F6O2/c1-3-35-23-15-13-21(25(30)27(23)32)18-8-6-17(7-9-18)20-12-14-22(26(31)24(20)29)28(33,34)36-19-10-4-16(2)5-11-19/h6-9,12-16,19H,3-5,10-11H2,1-2H3
InChIKeyVYCJCPWQNLMMDV-UHFFFAOYSA-N
MW508.50 g/mol
LogP8.62
Rot. Bonds7

About 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene

1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene (PubChem CID 143772822) has the molecular formula C28H26F6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
PubChem CID143772822
Molecular FormulaC28H26F6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(-c3ccc(C(F)(F)OC4CCC(C)CC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C28H26F6O2/c1-3-35-23-15-13-21(25(30)27(23)32)18-8-6-17(7-9-18)20-12-14-22(26(31)24(20)29)28(33,34)36-19-10-4-16(2)5-11-19/h6-9,12-16,19H,3-5,10-11H2,1-2H3
InChIKeyVYCJCPWQNLMMDV-UHFFFAOYSA-N
XLogP8.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[difluoro-(4-methylcyclohexyl)oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20705610
2,3-difluoro-1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 145449238
1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-3-(trifluoromethyl)benzene
CID 143115064
1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144647908
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohexyl)but-3-enyl]phenyl]benzene
CID 77417109
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylphenyl)cyclohex-2-en-1-yl]phenyl]benzene
CID 139334431
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
1-ethoxy-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436006
1-butyl-4-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;[4-[4-[(2,3-difluoro-4-methoxyphenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]cycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-ethylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-methylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-pentylcycloheptane;1-[4-[4-[(4-ethoxy-2,3-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-4-propylcycloheptane
CID 161335480
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318
1-[difluoro-(4-propylcyclohexyl)oxymethyl]-2,3-difluoro-4-methylbenzene
CID 20576292

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene (CID 143772822) is 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene is CCOc1ccc(-c2ccc(-c3ccc(C(F)(F)OC4CCC(C)CC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene?
The InChIKey is VYCJCPWQNLMMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O2/c1-3-35-23-15-13-21(25(30)27(23)32)18-8-6-17(7-9-18)20-12-14-22(26(31)24(20)29)28(33,34)36-19-10-4-16(2)5-11-19/h6-9,12-16,19H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene?
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene has a molecular weight of 508.50 g/mol, XLogP of 8.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 143772822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).