3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

C34H18F8O2 — CID 126492825

IUPAC3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCOc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(C)c(F)c3F)c(F)c2F)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C34H18F8O2/c1-13-26(35)28(37)24(29(38)27(13)36)25-30(39)32(41)34(33(42)31(25)40)44-19-12-11-18(43-2)22-20-14-7-3-5-9-16(14)21(23(19)22)17-10-6-4-8-15(17)20/h3-12,20-21H,1-2H3
InChIKeyKIURDSOOUJHXAS-UHFFFAOYSA-N
MW610.50 g/mol
LogP9.56
Rot. Bonds4

About 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene

3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (PubChem CID 126492825) has the molecular formula C34H18F8O2 and a molecular weight of 610.50 g/mol. Its IUPAC name is 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
PubChem CID126492825
Molecular FormulaC34H18F8O2
Molecular Weight610.50 g/mol
Exact Mass610.12
IUPAC Name3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
SMILESCOc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(C)c(F)c3F)c(F)c2F)c2c1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C34H18F8O2/c1-13-26(35)28(37)24(29(38)27(13)36)25-30(39)32(41)34(33(42)31(25)40)44-19-12-11-18(43-2)22-20-14-7-3-5-9-16(14)21(23(19)22)17-10-6-4-8-15(17)20/h3-12,20-21H,1-2H3
InChIKeyKIURDSOOUJHXAS-UHFFFAOYSA-N
XLogP9.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.50
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The IUPAC name of 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (CID 126492825) is 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The canonical SMILES for 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is COc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(C)c(F)c3F)c(F)c2F)c2c1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
The InChIKey is KIURDSOOUJHXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F8O2/c1-13-26(35)28(37)24(29(38)27(13)36)25-30(39)32(41)34(33(42)31(25)40)44-19-12-11-18(43-2)22-20-14-7-3-5-9-16(14)21(23(19)22)17-10-6-4-8-15(17)20/h3-12,20-21H,1-2H3.
What are the key properties of 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene?
3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene has a molecular weight of 610.50 g/mol, XLogP of 9.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 126492825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).