(2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate

C16H11F5O2 — CID 91750217

IUPAC(2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate
SMILESCc1ccc(C)c(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C
InChIInChI=1S/C16H11F5O2/c1-6-4-5-7(2)15(8(6)3)23-16(22)9-10(17)12(19)14(21)13(20)11(9)18/h4-5H,1-3H3
InChIKeyUPZDETHWGKIHJR-UHFFFAOYSA-N
MW330.25 g/mol
LogP4.53
Rot. Bonds2

About (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate

(2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate (PubChem CID 91750217) has the molecular formula C16H11F5O2 and a molecular weight of 330.25 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate
PubChem CID91750217
Molecular FormulaC16H11F5O2
Molecular Weight330.25 g/mol
Exact Mass330.07
IUPAC Name(2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate
SMILESCc1ccc(C)c(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C
InChIInChI=1S/C16H11F5O2/c1-6-4-5-7(2)15(8(6)3)23-16(22)9-10(17)12(19)14(21)13(20)11(9)18/h4-5H,1-3H3
InChIKeyUPZDETHWGKIHJR-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2H-benzo[h]chromen-2-one
CID 602862
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
6-Methyl-3-(4-methylphenyl)chromen-2-one
CID 13441539
2,6-Dimethylphenyl benzoate
CID 222433
4-Pentylphenyl 4-pentylbenzoate
CID 3018495
4-hydroxy-2H-chromen-2-one core, 18
CID 54736428
4-hydroxy-2H-chromen-2-one core, 29
CID 54736429
5,6,7-Trimethyl-2-p-tolyl-chromen-4-one
CID 44378768
8-Acetyl-7-ethylchromen-2-one
CID 71718249
8-Acetyl-7-propylchromen-2-one
CID 71718856

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate (CID 91750217) is (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate is Cc1ccc(C)c(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is UPZDETHWGKIHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O2/c1-6-4-5-7(2)15(8(6)3)23-16(22)9-10(17)12(19)14(21)13(20)11(9)18/h4-5H,1-3H3.
What are the key properties of (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate?
(2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 330.25 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 91750217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).