[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C25H25Cl2F7O2 — CID 91745786

IUPAC[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C25H25Cl2F7O2/c1-21(2,3)13-22(4,5)16-7-9-19(15(11-16)10-14-6-8-17(26)12-18(14)27)36-20(35)23(28,29)24(30,31)25(32,33)34/h6-9,11-12H,10,13H2,1-5H3
InChIKeyZDWCFXZQLUOZSG-UHFFFAOYSA-N
MW561.37 g/mol
LogP9.04
Rot. Bonds7

About [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91745786) has the molecular formula C25H25Cl2F7O2 and a molecular weight of 561.37 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91745786
Molecular FormulaC25H25Cl2F7O2
Molecular Weight561.37 g/mol
Exact Mass560.11
IUPAC Name[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C25H25Cl2F7O2/c1-21(2,3)13-22(4,5)16-7-9-19(15(11-16)10-14-6-8-17(26)12-18(14)27)36-20(35)23(28,29)24(30,31)25(32,33)34/h6-9,11-12H,10,13H2,1-5H3
InChIKeyZDWCFXZQLUOZSG-UHFFFAOYSA-N
XLogP9.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.37
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91745786) is [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)(C)CC(C)(C)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZDWCFXZQLUOZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F7O2/c1-21(2,3)13-22(4,5)16-7-9-19(15(11-16)10-14-6-8-17(26)12-18(14)27)36-20(35)23(28,29)24(30,31)25(32,33)34/h6-9,11-12H,10,13H2,1-5H3.
What are the key properties of [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 561.37 g/mol, XLogP of 9.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91745786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).