1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene

C52H75F11O6 — CID 122542722

IUPAC1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(OCCCCCCCOC(OCCCCCCCOc3ccc(OC(F)(F)C4CCC(CCCCC)CC4)c(F)c3F)C(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C52H75F11O6/c1-3-5-13-19-37-21-25-39(26-22-37)51(60,61)68-43-31-29-41(45(53)47(43)55)64-33-15-9-7-11-17-35-66-49(50(57,58)59)67-36-18-12-8-10-16-34-65-42-30-32-44(48(56)46(42)54)69-52(62,63)40-27-23-38(24-28-40)20-14-6-4-2/h29-32,37-40,49H,3-28,33-36H2,1-2H3
InChIKeyIZJWHKDVUPBETE-UHFFFAOYSA-N
MW1005.14 g/mol
LogP17.24
Rot. Bonds34

About 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene

1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene (PubChem CID 122542722) has the molecular formula C52H75F11O6 and a molecular weight of 1005.14 g/mol. Its IUPAC name is 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene
PubChem CID122542722
Molecular FormulaC52H75F11O6
Molecular Weight1005.14 g/mol
Exact Mass1004.54
IUPAC Name1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(OCCCCCCCOC(OCCCCCCCOc3ccc(OC(F)(F)C4CCC(CCCCC)CC4)c(F)c3F)C(F)(F)F)c(F)c2F)CC1
InChIInChI=1S/C52H75F11O6/c1-3-5-13-19-37-21-25-39(26-22-37)51(60,61)68-43-31-29-41(45(53)47(43)55)64-33-15-9-7-11-17-35-66-49(50(57,58)59)67-36-18-12-8-10-16-34-65-42-30-32-44(48(56)46(42)54)69-52(62,63)40-27-23-38(24-28-40)20-14-6-4-2/h29-32,37-40,49H,3-28,33-36H2,1-2H3
InChIKeyIZJWHKDVUPBETE-UHFFFAOYSA-N
XLogP17.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.14
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene with MolForge

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Related Compounds

4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenol
CID 141298262
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
CID 134465107
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
3-(2,3-difluoro-4-heptoxyphenyl)-6-[2-(4-hexylcyclohexyl)ethyl]pyridazine
CID 139778706
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene (CID 122542722) is 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene is CCCCCC1CCC(C(F)(F)Oc2ccc(OCCCCCCCOC(OCCCCCCCOc3ccc(OC(F)(F)C4CCC(CCCCC)CC4)c(F)c3F)C(F)(F)F)c(F)c2F)CC1.
What is the InChIKey of 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene?
The InChIKey is IZJWHKDVUPBETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75F11O6/c1-3-5-13-19-37-21-25-39(26-22-37)51(60,61)68-43-31-29-41(45(53)47(43)55)64-33-15-9-7-11-17-35-66-49(50(57,58)59)67-36-18-12-8-10-16-34-65-42-30-32-44(48(56)46(42)54)69-52(62,63)40-27-23-38(24-28-40)20-14-6-4-2/h29-32,37-40,49H,3-28,33-36H2,1-2H3.
What are the key properties of 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene?
1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene has a molecular weight of 1005.14 g/mol, XLogP of 17.24, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene is sourced from PubChem (CID 122542722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).