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

C46H32F8O4 — CID 20747718

IUPAC(2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone
SMILESCc1ccc(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/C46H32F8O4/c1-23-3-5-25(6-4-23)26-7-9-27(10-8-26)28-11-17-33(18-12-28)58-46-42(53)40(51)35(41(52)43(46)54)45(56)30-15-21-32(22-16-30)57-31-19-13-29(14-20-31)44(55)34-38(49)36(47)24(2)37(48)39(34)50/h3-6,11-22,26-27H,7-10H2,1-2H3
InChIKeyDVTKERSEQKYXHJ-UHFFFAOYSA-N
MW800.74 g/mol
LogP12.90
Rot. Bonds10

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

(2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone (PubChem CID 20747718) has the molecular formula C46H32F8O4 and a molecular weight of 800.74 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone
PubChem CID20747718
Molecular FormulaC46H32F8O4
Molecular Weight800.74 g/mol
Exact Mass800.22
IUPAC Name(2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone
SMILESCc1ccc(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/C46H32F8O4/c1-23-3-5-25(6-4-23)26-7-9-27(10-8-26)28-11-17-33(18-12-28)58-46-42(53)40(51)35(41(52)43(46)54)45(56)30-15-21-32(22-16-30)57-31-19-13-29(14-20-31)44(55)34-38(49)36(47)24(2)37(48)39(34)50/h3-6,11-22,26-27H,7-10H2,1-2H3
InChIKeyDVTKERSEQKYXHJ-UHFFFAOYSA-N
XLogP12.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.74
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone (CID 20747718) is (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone is Cc1ccc(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 (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone?
The InChIKey is DVTKERSEQKYXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F8O4/c1-23-3-5-25(6-4-23)26-7-9-27(10-8-26)28-11-17-33(18-12-28)58-46-42(53)40(51)35(41(52)43(46)54)45(56)30-15-21-32(22-16-30)57-31-19-13-29(14-20-31)44(55)34-38(49)36(47)24(2)37(48)39(34)50/h3-6,11-22,26-27H,7-10H2,1-2H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone?
(2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone has a molecular weight of 800.74 g/mol, XLogP of 12.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methylphenyl)-[4-[4-[2,3,5,6-tetrafluoro-4-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]benzoyl]phenoxy]phenyl]methanone is sourced from PubChem (CID 20747718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).