(2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate

C14H4F8O3 — CID 91730337

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C14H4F8O3/c1-24-12-5(16)3(2-4(15)6(12)17)14(23)25-13-10(21)8(19)7(18)9(20)11(13)22/h2H,1H3
InChIKeyCBCCZOBRSVJIKZ-UHFFFAOYSA-N
MW372.17 g/mol
LogP4.03
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate

(2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730337) has the molecular formula C14H4F8O3 and a molecular weight of 372.17 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730337
Molecular FormulaC14H4F8O3
Molecular Weight372.17 g/mol
Exact Mass372.00
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C14H4F8O3/c1-24-12-5(16)3(2-4(15)6(12)17)14(23)25-13-10(21)8(19)7(18)9(20)11(13)22/h2H,1H3
InChIKeyCBCCZOBRSVJIKZ-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 54.03
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

3-Phenoxybenzoic acid
CID 19539
Phenyl benzoate
CID 7169
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
Cresentyl
CID 69193
4-Fluoro-3-phenoxybenzaldehyde
CID 110068
3-Benzyloxybenzaldehyde
CID 74342
1-(3-(Phenylmethoxy)phenyl)ethan-1-one
CID 98689
3-Acetylphenyl benzoate
CID 266111

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate (CID 91730337) is (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is CBCCZOBRSVJIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F8O3/c1-24-12-5(16)3(2-4(15)6(12)17)14(23)25-13-10(21)8(19)7(18)9(20)11(13)22/h2H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate?
(2,3,4,5,6-pentafluorophenyl) 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 372.17 g/mol, XLogP of 4.03, 3 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) 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).