(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate

C17H12ClF5O3 — CID 524789

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H12ClF5O3/c1-17(2,26-9-5-3-8(18)4-6-9)16(24)25-7-10-11(19)13(21)15(23)14(22)12(10)20/h3-6H,7H2,1-2H3
InChIKeyLWCTUOXYEKQVKP-UHFFFAOYSA-N
MW394.72 g/mol
LogP4.94
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate

(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 524789) has the molecular formula C17H12ClF5O3 and a molecular weight of 394.72 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID524789
Molecular FormulaC17H12ClF5O3
Molecular Weight394.72 g/mol
Exact Mass394.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H12ClF5O3/c1-17(2,26-9-5-3-8(18)4-6-9)16(24)25-7-10-11(19)13(21)15(23)14(22)12(10)20/h3-6H,7H2,1-2H3
InChIKeyLWCTUOXYEKQVKP-UHFFFAOYSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 54.94
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'}

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
(6-methyl-2-pyridinyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 146132488
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91727704
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 9200072
1,3-benzothiazol-2-ylmethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 2376698
(6-chloro-3-pyridinyl)methyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78846147
3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 70876323
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762705

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 524789) is (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is LWCTUOXYEKQVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF5O3/c1-17(2,26-9-5-3-8(18)4-6-9)16(24)25-7-10-11(19)13(21)15(23)14(22)12(10)20/h3-6H,7H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 394.72 g/mol, XLogP of 4.94, 5 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)methyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 524789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).