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

C20H11F5O3 — CID 87804804

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
SMILESO=C(COc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H11F5O3/c21-15-16(22)18(24)20(19(25)17(15)23)28-14(26)10-27-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBVSGQQHSHRNXDK-UHFFFAOYSA-N
MW394.30 g/mol
LogP5.03
Rot. Bonds5

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

(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate (PubChem CID 87804804) has the molecular formula C20H11F5O3 and a molecular weight of 394.30 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
PubChem CID87804804
Molecular FormulaC20H11F5O3
Molecular Weight394.30 g/mol
Exact Mass394.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
SMILESO=C(COc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H11F5O3/c21-15-16(22)18(24)20(19(25)17(15)23)28-14(26)10-27-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBVSGQQHSHRNXDK-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.03
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-methylphenoxy)acetate
CID 59908009
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
[4-[2-oxo-2-(2,3,4,6-tetrafluoro-5-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium
CID 147276333
(2-ethoxyphenyl) 2-(4-phenylphenoxy)acetate
CID 19179210
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
methyl 2-[2-(4-phenylphenoxy)acetyl]oxybenzoate
CID 23011279
(2,6-dimethylphenyl) 2-phenoxyacetate
CID 678664
1-(4-phenylphenoxy)butan-2-one
CID 62041258
(6-bromonaphthalen-2-yl) 2-(4-phenylphenoxy)acetate
CID 4013099
2-[(4-phenylphenoxy)methyl]prop-2-enoic acid
CID 13368547
N'-acetyl-2-(4-phenylphenoxy)acetohydrazide
CID 3274977
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate (CID 87804804) is (2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate is O=C(COc1ccc(-c2ccccc2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate?
The InChIKey is BVSGQQHSHRNXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F5O3/c21-15-16(22)18(24)20(19(25)17(15)23)28-14(26)10-27-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate?
(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate has a molecular weight of 394.30 g/mol, XLogP of 5.03, 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) 2-(4-phenylphenoxy)acetate is sourced from PubChem (CID 87804804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).