[4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate

C20H9F5O4 — CID 59687407

IUPAC[4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(c1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)c1ccccc1O
InChIInChI=1S/C20H9F5O4/c21-14-13(15(22)17(24)18(25)16(14)23)20(28)29-10-7-5-9(6-8-10)19(27)11-3-1-2-4-12(11)26/h1-8,26H
InChIKeyDKZSDMFOOCLPOF-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.54
Rot. Bonds4

About [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate

[4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 59687407) has the molecular formula C20H9F5O4 and a molecular weight of 408.28 g/mol. Its IUPAC name is [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate
PubChem CID59687407
Molecular FormulaC20H9F5O4
Molecular Weight408.28 g/mol
Exact Mass408.04
IUPAC Name[4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(c1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)c1ccccc1O
InChIInChI=1S/C20H9F5O4/c21-14-13(15(22)17(24)18(25)16(14)23)20(28)29-10-7-5-9(6-8-10)19(27)11-3-1-2-4-12(11)26/h1-8,26H
InChIKeyDKZSDMFOOCLPOF-UHFFFAOYSA-N
XLogP4.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate
CID 89324532
[4-(2-hydroxyethoxy)phenyl]-(2-hydroxyphenyl)methanone
CID 139738783
(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate
CID 87179064
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
(4-benzoylphenyl) 2-chloro-6-fluorobenzoate
CID 2678926
[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
CID 7931113
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
(2-hydroxyphenyl)-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methanone
CID 150510109
(4-acetylphenyl) 2-fluorobenzoate
CID 23011837

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate (CID 59687407) is [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate is O=C(c1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)c1ccccc1O.
What is the InChIKey of [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is DKZSDMFOOCLPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F5O4/c21-14-13(15(22)17(24)18(25)16(14)23)20(28)29-10-7-5-9(6-8-10)19(27)11-3-1-2-4-12(11)26/h1-8,26H.
What are the key properties of [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate?
[4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 408.28 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxybenzoyl)phenyl] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 59687407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).