1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one

C28H36F2O7 — CID 158805936

IUPAC1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one
SMILESCOCOc1ccc(OC2CCCCC2(F)F)cc1.COCOc1ccc(OC2CCCCC2=O)cc1
InChIInChI=1S/C14H18F2O3.C14H18O4/c1-17-10-18-11-5-7-12(8-6-11)19-13-4-2-3-9-14(13,15)16;1-16-10-17-11-6-8-12(9-7-11)18-14-5-3-2-4-13(14)15/h5-8,13H,2-4,9-10H2,1H3;6-9,14H,2-5,10H2,1H3
InChIKeyIUBQJZXINAHZOV-UHFFFAOYSA-N
MW522.59 g/mol
LogP6.19
Rot. Bonds10

About 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one

1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one (PubChem CID 158805936) has the molecular formula C28H36F2O7 and a molecular weight of 522.59 g/mol. Its IUPAC name is 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one.

Molecular Properties

Compound Name1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one
PubChem CID158805936
Molecular FormulaC28H36F2O7
Molecular Weight522.59 g/mol
Exact Mass522.24
IUPAC Name1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one
SMILESCOCOc1ccc(OC2CCCCC2(F)F)cc1.COCOc1ccc(OC2CCCCC2=O)cc1
InChIInChI=1S/C14H18F2O3.C14H18O4/c1-17-10-18-11-5-7-12(8-6-11)19-13-4-2-3-9-14(13,15)16;1-16-10-17-11-6-8-12(9-7-11)18-14-5-3-2-4-13(14)15/h5-8,13H,2-4,9-10H2,1H3;6-9,14H,2-5,10H2,1H3
InChIKeyIUBQJZXINAHZOV-UHFFFAOYSA-N
XLogP6.19
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one with MolForge

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Related Compounds

Methyl 3-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]phenoxy]pentanoate
CID 20252407
6-[5-[4-(Trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
CID 58369059
Methyl 3-oxo-4-[4-(2,3,5-trifluoro-4-methoxyphenoxy)phenoxy]pentanoate
CID 88756731
6-[5-[4-(Trifluoromethoxy)phenoxy]-1,3-dioxan-2-yl]hexan-2-one
CID 158830995
1-(2,2-Difluorocyclohexyl)oxy-4-methoxybenzene;2-(4-methoxyphenoxy)cyclohexan-1-one
CID 160094034
1-[2,4-bis(4-methoxyphenoxy)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-yl]-2,2,2-trifluoroethanone
CID 15122008
Ethyl 2-oxo-6-[4-(trifluoromethoxy)phenoxy]hexanoate
CID 137948467
2-(4-Methoxyphenoxy)cyclohexan-1-one
CID 14920039
2-(4-Phenoxyphenoxy)cyclohexan-1-one
CID 20385730
1-(4-Phenoxyphenoxy)hexan-2-one
CID 67703467
2,2-Bis(2-phenoxyethoxy)cyclohexan-1-one
CID 89710270
2-[4-(Methoxymethoxy)phenoxy]cyclohexan-1-one
CID 134216243

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one?
The IUPAC name of 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one (CID 158805936) is 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one.
What is the SMILES notation for 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one?
The canonical SMILES for 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one is COCOc1ccc(OC2CCCCC2(F)F)cc1.COCOc1ccc(OC2CCCCC2=O)cc1.
What is the InChIKey of 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one?
The InChIKey is IUBQJZXINAHZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3.C14H18O4/c1-17-10-18-11-5-7-12(8-6-11)19-13-4-2-3-9-14(13,15)16;1-16-10-17-11-6-8-12(9-7-11)18-14-5-3-2-4-13(14)15/h5-8,13H,2-4,9-10H2,1H3;6-9,14H,2-5,10H2,1H3.
What are the key properties of 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one?
1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one has a molecular weight of 522.59 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluorocyclohexyl)oxy-4-(methoxymethoxy)benzene;2-[4-(methoxymethoxy)phenoxy]cyclohexan-1-one is sourced from PubChem (CID 158805936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).