1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C22H22F4O2 — CID 67434471

IUPAC1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(C3CCC(=COC)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H22F4O2/c1-3-28-18-11-10-17(21(25)22(18)26)16-9-8-15(19(23)20(16)24)14-6-4-13(5-7-14)12-27-2/h8-12,14H,3-7H2,1-2H3/b13-12-
InChIKeyDABBWOIYZSOSQY-SEYXRHQNSA-N
MW394.41 g/mol
LogP6.50
Rot. Bonds5

About 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 67434471) has the molecular formula C22H22F4O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID67434471
Molecular FormulaC22H22F4O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCOc1ccc(-c2ccc(C3CCC(=COC)CC3)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H22F4O2/c1-3-28-18-11-10-17(21(25)22(18)26)16-9-8-15(19(23)20(16)24)14-6-4-13(5-7-14)12-27-2/h8-12,14H,3-7H2,1-2H3/b13-12-
InChIKeyDABBWOIYZSOSQY-SEYXRHQNSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123960892
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-[(E)-3-fluoroprop-1-enyl]oxane
CID 118316643
1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123727793
1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118316648
1-ethoxy-4-[4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexylidene]cyclohexyl]-2,3-difluorobenzene
CID 126501946
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]methoxy]-2,3-difluoro-N-methylaniline
CID 162009998
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856303
4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorophenol
CID 88857177

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 67434471) is 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is CCOc1ccc(-c2ccc(C3CCC(=COC)CC3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is DABBWOIYZSOSQY-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H22F4O2/c1-3-28-18-11-10-17(21(25)22(18)26)16-9-8-15(19(23)20(16)24)14-6-4-13(5-7-14)12-27-2/h8-12,14H,3-7H2,1-2H3/b13-12-.
What are the key properties of 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 394.41 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[4-(methoxymethylidene)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 67434471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).