1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene

C37H22F18O4 — CID 58868348

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene
SMILESCOc1ccc(C(c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(-c4ccc(OC5(F)C(C)(F)C(F)(F)C5(F)F)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C37H22F18O4/c1-27(38)29(39,40)30(41,42)33(27,47)57-24-11-3-19(4-12-24)20-5-13-25(14-6-20)58-34(48)31(43,44)32(45,46)35(34,49)59-26-17-9-22(10-18-26)28(36(50,51)52,37(53,54)55)21-7-15-23(56-2)16-8-21/h3-18H,1-2H3
InChIKeyJMSLVDBPWJFOMC-UHFFFAOYSA-N
MW872.54 g/mol
LogP11.90
Rot. Bonds10

About 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene

1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene (PubChem CID 58868348) has the molecular formula C37H22F18O4 and a molecular weight of 872.54 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene
PubChem CID58868348
Molecular FormulaC37H22F18O4
Molecular Weight872.54 g/mol
Exact Mass872.12
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene
SMILESCOc1ccc(C(c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(-c4ccc(OC5(F)C(C)(F)C(F)(F)C5(F)F)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C37H22F18O4/c1-27(38)29(39,40)30(41,42)33(27,47)57-24-11-3-19(4-12-24)20-5-13-25(14-6-20)58-34(48)31(43,44)32(45,46)35(34,49)59-26-17-9-22(10-18-26)28(36(50,51)52,37(53,54)55)21-7-15-23(56-2)16-8-21/h3-18H,1-2H3
InChIKeyJMSLVDBPWJFOMC-UHFFFAOYSA-N
XLogP11.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.54
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene (CID 58868348) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene is COc1ccc(C(c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)Oc3ccc(-c4ccc(OC5(F)C(C)(F)C(F)(F)C5(F)F)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene?
The InChIKey is JMSLVDBPWJFOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F18O4/c1-27(38)29(39,40)30(41,42)33(27,47)57-24-11-3-19(4-12-24)20-5-13-25(14-6-20)58-34(48)31(43,44)32(45,46)35(34,49)59-26-17-9-22(10-18-26)28(36(50,51)52,37(53,54)55)21-7-15-23(56-2)16-8-21/h3-18H,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene has a molecular weight of 872.54 g/mol, XLogP of 11.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[1,2,2,3,3,4-hexafluoro-4-[4-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]phenoxy]cyclobutyl]oxyphenyl]propan-2-yl]-4-methoxybenzene is sourced from PubChem (CID 58868348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).