[4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone

C49H34F14O5 — CID 88530331

IUPAC[4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone
SMILESCCC(C)(C)c1c(F)c(F)c(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(Oc5ccc(C(c6ccc(OC(C)C)cc6)(C(F)(F)F)C(F)(F)F)cc5)c(F)c4F)cc3)cc2)c(F)c1F
InChIInChI=1S/C49H34F14O5/c1-6-46(4,5)34-39(54)35(50)32(36(51)40(34)55)43(64)24-7-15-29(16-8-24)67-30-17-9-25(10-18-30)44(65)33-37(52)41(56)45(42(57)38(33)53)68-31-21-13-27(14-22-31)47(48(58,59)60,49(61,62)63)26-11-19-28(20-12-26)66-23(2)3/h7-23H,6H2,1-5H3
InChIKeyMJCWWCVGTUEULP-UHFFFAOYSA-N
MW968.78 g/mol
LogP14.73
Rot. Bonds14

About [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone

[4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone (PubChem CID 88530331) has the molecular formula C49H34F14O5 and a molecular weight of 968.78 g/mol. Its IUPAC name is [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone
PubChem CID88530331
Molecular FormulaC49H34F14O5
Molecular Weight968.78 g/mol
Exact Mass968.22
IUPAC Name[4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone
SMILESCCC(C)(C)c1c(F)c(F)c(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(Oc5ccc(C(c6ccc(OC(C)C)cc6)(C(F)(F)F)C(F)(F)F)cc5)c(F)c4F)cc3)cc2)c(F)c1F
InChIInChI=1S/C49H34F14O5/c1-6-46(4,5)34-39(54)35(50)32(36(51)40(34)55)43(64)24-7-15-29(16-8-24)67-30-17-9-25(10-18-30)44(65)33-37(52)41(56)45(42(57)38(33)53)68-31-21-13-27(14-22-31)47(48(58,59)60,49(61,62)63)26-11-19-28(20-12-26)66-23(2)3/h7-23H,6H2,1-5H3
InChIKeyMJCWWCVGTUEULP-UHFFFAOYSA-N
XLogP14.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.78
LogP ≤ 514.73
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-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-(4-butan-2-yloxyphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-[2,3,5,6-tetrafluoro-4-(3-methylpentan-3-yl)phenyl]methanone
CID 88968690
1,2,4,5-tetrafluoro-3-(3-methylpentan-3-yl)-6-[2,3,5,6-tetrafluoro-4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylbenzene
CID 88968684
bis[4-[4-[2-[4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenyl]methanone;bis(2,3,4,5,6-pentafluorophenyl)methanone;1-ethenyl-2,3,4,5,6-pentafluorobenzene;4-[2-[4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;bis(4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol)
CID 160716806
(4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 137394987
1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene
CID 59850430
4-[2-(4-butan-2-yloxyphenyl)propan-2-yl]phenol;ethane;fluoromethane;propane;[4-[4-[2,3,5,6-tetrafluoro-4-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5-trifluoro-4-(1-fluoropropyl)cyclopenta-1,3-dien-1-yl]methanone
CID 143959662
5-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-[4-(2-methylbutan-2-yl)benzoyl]phenoxy]benzenesulfonic acid
CID 89370211
butyl 2-[4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 4263643
1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene
CID 88968679
N-(2-methylbutan-2-yl)-4-propan-2-yloxybenzamide
CID 56920644
bis(4-methylphenyl)methanone;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157198968
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone?
The IUPAC name of [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone (CID 88530331) is [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone.
What is the SMILES notation for [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone?
The canonical SMILES for [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone is CCC(C)(C)c1c(F)c(F)c(C(=O)c2ccc(Oc3ccc(C(=O)c4c(F)c(F)c(Oc5ccc(C(c6ccc(OC(C)C)cc6)(C(F)(F)F)C(F)(F)F)cc5)c(F)c4F)cc3)cc2)c(F)c1F.
What is the InChIKey of [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone?
The InChIKey is MJCWWCVGTUEULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34F14O5/c1-6-46(4,5)34-39(54)35(50)32(36(51)40(34)55)43(64)24-7-15-29(16-8-24)67-30-17-9-25(10-18-30)44(65)33-37(52)41(56)45(42(57)38(33)53)68-31-21-13-27(14-22-31)47(48(58,59)60,49(61,62)63)26-11-19-28(20-12-26)66-23(2)3/h7-23H,6H2,1-5H3.
What are the key properties of [4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone?
[4-[4-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone has a molecular weight of 968.78 g/mol, XLogP of 14.73, 14 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-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-yloxyphenyl)propan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]-[2,3,5,6-tetrafluoro-4-(2-methylbutan-2-yl)phenyl]methanone is sourced from PubChem (CID 88530331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).