(3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate

C21H14O6 — CID 131871766

IUPAC(3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate
SMILESO=Cc1c(O)cc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C21H14O6/c22-13-17-18(23)11-16(26-20(24)14-7-3-1-4-8-14)12-19(17)27-21(25)15-9-5-2-6-10-15/h1-13,23H
InChIKeyZFYDPUCGXQSCIM-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.64
Rot. Bonds5

About (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate

(3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate (PubChem CID 131871766) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate
PubChem CID131871766
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name(3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate
SMILESO=Cc1c(O)cc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C21H14O6/c22-13-17-18(23)11-16(26-20(24)14-7-3-1-4-8-14)12-19(17)27-21(25)15-9-5-2-6-10-15/h1-13,23H
InChIKeyZFYDPUCGXQSCIM-UHFFFAOYSA-N
XLogP3.64
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-4-formyl-5-hydroxyphenyl) acetate
CID 11806680
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] benzoate
CID 15940306
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
(4-formyl-3-hydroxy-5-methoxyphenyl) acetate
CID 141315375
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
benzoyl 4-benzoyloxy-2-hydroxybenzoate
CID 150466939
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
(2-methanehydrazonoylphenyl) benzoate
CID 141428468
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
2-benzoyl-4,6-dihydroxybenzaldehyde
CID 21197183

Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate?
The IUPAC name of (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate (CID 131871766) is (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate?
The canonical SMILES for (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate is O=Cc1c(O)cc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate?
The InChIKey is ZFYDPUCGXQSCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c22-13-17-18(23)11-16(26-20(24)14-7-3-1-4-8-14)12-19(17)27-21(25)15-9-5-2-6-10-15/h1-13,23H.
What are the key properties of (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate?
(3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate has a molecular weight of 362.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-4-formyl-5-hydroxyphenyl) benzoate is sourced from PubChem (CID 131871766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).