(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate

C15H9F5O3 — CID 59908009

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H9F5O3/c1-7-2-4-8(5-3-7)22-6-9(21)23-15-13(19)11(17)10(16)12(18)14(15)20/h2-5H,6H2,1H3
InChIKeySEPSPPPMHJUGSS-UHFFFAOYSA-N
MW332.22 g/mol
LogP3.67
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate

(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate (PubChem CID 59908009) has the molecular formula C15H9F5O3 and a molecular weight of 332.22 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
PubChem CID59908009
Molecular FormulaC15H9F5O3
Molecular Weight332.22 g/mol
Exact Mass332.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H9F5O3/c1-7-2-4-8(5-3-7)22-6-9(21)23-15-13(19)11(17)10(16)12(18)14(15)20/h2-5H,6H2,1H3
InChIKeySEPSPPPMHJUGSS-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
CID 87804804
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium
CID 147276333
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
2-(4-fluorophenoxy)-1-(4-methylphenyl)ethanone
CID 14970240
lithium 2-(4-methylphenoxy)acetate
CID 19205665
(4-methylphenyl) 2-methoxyacetate
CID 142940402
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 23828217
[3-fluoro-4-(4-methylphenyl)phenyl] 2-[4-(4-cyanophenyl)phenoxy]acetate
CID 144581637

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate (CID 59908009) is (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate?
The InChIKey is SEPSPPPMHJUGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O3/c1-7-2-4-8(5-3-7)22-6-9(21)23-15-13(19)11(17)10(16)12(18)14(15)20/h2-5H,6H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate has a molecular weight of 332.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 59908009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).