[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone

C56H37F9O7 — CID 58351582

IUPAC[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OOc2ccc(C(C)(C)c3ccc(Oc4c(F)c(F)c(C(=O)c5ccc(Oc6ccc(C(=O)c7c(F)c(F)c(F)c(F)c7F)cc6)cc5)c(F)c4F)cc3)cc2)cc1
InChIInChI=1S/C56H37F9O7/c1-55(2,31-9-17-35(66)18-10-31)33-13-25-39(26-14-33)71-72-40-27-15-34(16-28-40)56(3,4)32-11-23-38(24-12-32)70-54-50(64)45(59)42(46(60)51(54)65)53(68)30-7-21-37(22-8-30)69-36-19-5-29(6-20-36)52(67)41-43(57)47(61)49(63)48(62)44(41)58/h5-28,66H,1-4H3
InChIKeyDEKOBUDUNNWHJJ-UHFFFAOYSA-N
MW992.89 g/mol
LogP14.72
Rot. Bonds15

About [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone

[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone (PubChem CID 58351582) has the molecular formula C56H37F9O7 and a molecular weight of 992.89 g/mol. Its IUPAC name is [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone
PubChem CID58351582
Molecular FormulaC56H37F9O7
Molecular Weight992.89 g/mol
Exact Mass992.24
IUPAC Name[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OOc2ccc(C(C)(C)c3ccc(Oc4c(F)c(F)c(C(=O)c5ccc(Oc6ccc(C(=O)c7c(F)c(F)c(F)c(F)c7F)cc6)cc5)c(F)c4F)cc3)cc2)cc1
InChIInChI=1S/C56H37F9O7/c1-55(2,31-9-17-35(66)18-10-31)33-13-25-39(26-14-33)71-72-40-27-15-34(16-28-40)56(3,4)32-11-23-38(24-12-32)70-54-50(64)45(59)42(46(60)51(54)65)53(68)30-7-21-37(22-8-30)69-36-19-5-29(6-20-36)52(67)41-43(57)47(61)49(63)48(62)44(41)58/h5-28,66H,1-4H3
InChIKeyDEKOBUDUNNWHJJ-UHFFFAOYSA-N
XLogP14.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.89
LogP ≤ 514.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone?
The IUPAC name of [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone (CID 58351582) is [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone.
What is the SMILES notation for [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone?
The canonical SMILES for [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone is CC(C)(c1ccc(O)cc1)c1ccc(OOc2ccc(C(C)(C)c3ccc(Oc4c(F)c(F)c(C(=O)c5ccc(Oc6ccc(C(=O)c7c(F)c(F)c(F)c(F)c7F)cc6)cc5)c(F)c4F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone?
The InChIKey is DEKOBUDUNNWHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37F9O7/c1-55(2,31-9-17-35(66)18-10-31)33-13-25-39(26-14-33)71-72-40-27-15-34(16-28-40)56(3,4)32-11-23-38(24-12-32)70-54-50(64)45(59)42(46(60)51(54)65)53(68)30-7-21-37(22-8-30)69-36-19-5-29(6-20-36)52(67)41-43(57)47(61)49(63)48(62)44(41)58/h5-28,66H,1-4H3.
What are the key properties of [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone?
[4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone has a molecular weight of 992.89 g/mol, XLogP of 14.72, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,3,4,5,6-pentafluorobenzoyl)phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-[4-[2-[4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]peroxyphenyl]propan-2-yl]phenoxy]phenyl]methanone is sourced from PubChem (CID 58351582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).