(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate

C21H16O5 — CID 89390989

IUPAC(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
SMILESCc1cc(OC(=O)c2ccccc2)ccc1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H16O5/c1-14-13-18(25-20(23)15-5-3-2-4-6-15)11-12-19(14)26-21(24)16-7-9-17(22)10-8-16/h2-13,22H,1H3
InChIKeyZIPPSTIGFMEUJM-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.14
Rot. Bonds4

About (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate

(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate (PubChem CID 89390989) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate.

Molecular Properties

Compound Name(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
PubChem CID89390989
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
SMILESCc1cc(OC(=O)c2ccccc2)ccc1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H16O5/c1-14-13-18(25-20(23)15-5-3-2-4-6-15)11-12-19(14)26-21(24)16-7-9-17(22)10-8-16/h2-13,22H,1H3
InChIKeyZIPPSTIGFMEUJM-UHFFFAOYSA-N
XLogP4.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
(4-hydroxy-3-methylphenyl) 4-(4-hydroxyphenyl)benzoate
CID 66793522
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate?
The IUPAC name of (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate (CID 89390989) is (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate.
What is the SMILES notation for (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate?
The canonical SMILES for (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate is Cc1cc(OC(=O)c2ccccc2)ccc1OC(=O)c1ccc(O)cc1.
What is the InChIKey of (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate?
The InChIKey is ZIPPSTIGFMEUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-14-13-18(25-20(23)15-5-3-2-4-6-15)11-12-19(14)26-21(24)16-7-9-17(22)10-8-16/h2-13,22H,1H3.
What are the key properties of (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate?
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate has a molecular weight of 348.35 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate is sourced from PubChem (CID 89390989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).