[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate

C18H11F7O4 — CID 91710385

IUPAC[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H11F7O4/c1-10-6-8-11(9-7-10)14(26)28-12-4-2-3-5-13(12)29-15(27)16(19,20)17(21,22)18(23,24)25/h2-9H,1H3
InChIKeyRJXXYJWHQYKZSF-UHFFFAOYSA-N
MW424.27 g/mol
LogP4.95
Rot. Bonds5

About [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate

[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate (PubChem CID 91710385) has the molecular formula C18H11F7O4 and a molecular weight of 424.27 g/mol. Its IUPAC name is [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate
PubChem CID91710385
Molecular FormulaC18H11F7O4
Molecular Weight424.27 g/mol
Exact Mass424.05
IUPAC Name[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H11F7O4/c1-10-6-8-11(9-7-10)14(26)28-12-4-2-3-5-13(12)29-15(27)16(19,20)17(21,22)18(23,24)25/h2-9H,1H3
InChIKeyRJXXYJWHQYKZSF-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.27
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91744562
[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710793
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
CID 158568545
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91748919
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058
(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
CID 599426
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91745994
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate?
The IUPAC name of [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate (CID 91710385) is [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate?
The canonical SMILES for [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate?
The InChIKey is RJXXYJWHQYKZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F7O4/c1-10-6-8-11(9-7-10)14(26)28-12-4-2-3-5-13(12)29-15(27)16(19,20)17(21,22)18(23,24)25/h2-9H,1H3.
What are the key properties of [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate?
[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate has a molecular weight of 424.27 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate is sourced from PubChem (CID 91710385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).