[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate

C35H34F10O4 — CID 162558587

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate
SMILESCCC(C)(C)Oc1ccc(C(c2ccc(OC(=O)C(F)(F)c3ccc(C(F)(F)C(=O)C(C)(C)CC)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C35H34F10O4/c1-7-29(3,4)27(46)32(36,37)23-9-11-24(12-10-23)33(38,39)28(47)48-25-17-13-21(14-18-25)31(34(40,41)42,35(43,44)45)22-15-19-26(20-16-22)49-30(5,6)8-2/h9-20H,7-8H2,1-6H3
InChIKeyXUKVMMZLRSEUCB-UHFFFAOYSA-N
MW708.63 g/mol
LogP10.46
Rot. Bonds12

About [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate

[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate (PubChem CID 162558587) has the molecular formula C35H34F10O4 and a molecular weight of 708.63 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate
PubChem CID162558587
Molecular FormulaC35H34F10O4
Molecular Weight708.63 g/mol
Exact Mass708.23
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate
SMILESCCC(C)(C)Oc1ccc(C(c2ccc(OC(=O)C(F)(F)c3ccc(C(F)(F)C(=O)C(C)(C)CC)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C35H34F10O4/c1-7-29(3,4)27(46)32(36,37)23-9-11-24(12-10-23)33(38,39)28(47)48-25-17-13-21(14-18-25)31(34(40,41)42,35(43,44)45)22-15-19-26(20-16-22)49-30(5,6)8-2/h9-20H,7-8H2,1-6H3
InChIKeyXUKVMMZLRSEUCB-UHFFFAOYSA-N
XLogP10.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.63
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate with MolForge

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Related Compounds

[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-[[4-(2-methylbutan-2-yloxy)phenyl]methyl]phenyl] 2-ethyl-2-methylbutanoate
CID 89402396
[4-[4-(2-methylbutan-2-yloxy)benzoyl]phenyl] 3-[4-[2-[4-(2,2-dimethylbutanoyloxy)phenyl]butan-2-yl]phenoxy]-2,2-diethyl-3-methylpentanoate
CID 89220268
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
CID 170068358
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
[4-[2-[4-(2-methylbutan-2-yloxy)phenyl]-2-adamantyl]phenyl] 2,2-dimethylbutanoate
CID 90454858
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
CID 71671870
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
CID 154933475

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate (CID 162558587) is [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate is CCC(C)(C)Oc1ccc(C(c2ccc(OC(=O)C(F)(F)c3ccc(C(F)(F)C(=O)C(C)(C)CC)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate?
The InChIKey is XUKVMMZLRSEUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F10O4/c1-7-29(3,4)27(46)32(36,37)23-9-11-24(12-10-23)33(38,39)28(47)48-25-17-13-21(14-18-25)31(34(40,41)42,35(43,44)45)22-15-19-26(20-16-22)49-30(5,6)8-2/h9-20H,7-8H2,1-6H3.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate?
[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate has a molecular weight of 708.63 g/mol, XLogP of 10.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenyl] 2-[4-(1,1-difluoro-3,3-dimethyl-2-oxopentyl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162558587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).