[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone

C46H32F8O5 — CID 23526000

IUPAC[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
SMILESCOc1ccc(C2CCC(c3ccc(Oc4c(F)c(F)c(C(=O)c5ccc(Oc6ccc(C(=O)c7c(F)c(F)c(C)c(F)c7F)cc6)cc5)c(F)c4F)cc3)CC2)cc1
InChIInChI=1S/C46H32F8O5/c1-23-36(47)38(49)34(39(50)37(23)48)44(55)28-11-19-31(20-12-28)58-32-21-13-29(14-22-32)45(56)35-40(51)42(53)46(43(54)41(35)52)59-33-17-9-27(10-18-33)25-5-3-24(4-6-25)26-7-15-30(57-2)16-8-26/h7-22,24-25H,3-6H2,1-2H3
InChIKeyBXUJAFJVASWBAI-UHFFFAOYSA-N
MW816.74 g/mol
LogP12.60
Rot. Bonds11

About [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone

[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone (PubChem CID 23526000) has the molecular formula C46H32F8O5 and a molecular weight of 816.74 g/mol. Its IUPAC name is [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
PubChem CID23526000
Molecular FormulaC46H32F8O5
Molecular Weight816.74 g/mol
Exact Mass816.21
IUPAC Name[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone
SMILESCOc1ccc(C2CCC(c3ccc(Oc4c(F)c(F)c(C(=O)c5ccc(Oc6ccc(C(=O)c7c(F)c(F)c(C)c(F)c7F)cc6)cc5)c(F)c4F)cc3)CC2)cc1
InChIInChI=1S/C46H32F8O5/c1-23-36(47)38(49)34(39(50)37(23)48)44(55)28-11-19-31(20-12-28)58-32-21-13-29(14-22-32)45(56)35-40(51)42(53)46(43(54)41(35)52)59-33-17-9-27(10-18-33)25-5-3-24(4-6-25)26-7-15-30(57-2)16-8-26/h7-22,24-25H,3-6H2,1-2H3
InChIKeyBXUJAFJVASWBAI-UHFFFAOYSA-N
XLogP12.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.74
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The IUPAC name of [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone (CID 23526000) is [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone is COc1ccc(C2CCC(c3ccc(Oc4c(F)c(F)c(C(=O)c5ccc(Oc6ccc(C(=O)c7c(F)c(F)c(C)c(F)c7F)cc6)cc5)c(F)c4F)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
The InChIKey is BXUJAFJVASWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F8O5/c1-23-36(47)38(49)34(39(50)37(23)48)44(55)28-11-19-31(20-12-28)58-32-21-13-29(14-22-32)45(56)35-40(51)42(53)46(43(54)41(35)52)59-33-17-9-27(10-18-33)25-5-3-24(4-6-25)26-7-15-30(57-2)16-8-26/h7-22,24-25H,3-6H2,1-2H3.
What are the key properties of [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone?
[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone has a molecular weight of 816.74 g/mol, XLogP of 12.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methoxyphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]-(2,3,5,6-tetrafluoro-4-methylphenyl)methanone is sourced from PubChem (CID 23526000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).