[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate

C22H18O5 — CID 54342277

IUPAC[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)cc2C)cc1
InChIInChI=1S/C22H18O5/c1-14-3-5-16(6-4-14)22(25)27-20-12-11-19(13-15(20)2)26-21(24)17-7-9-18(23)10-8-17/h3-13,23H,1-2H3
InChIKeyTZUOCPVQOOTNGV-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.45
Rot. Bonds4

About [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate

[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate (PubChem CID 54342277) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
PubChem CID54342277
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)cc2C)cc1
InChIInChI=1S/C22H18O5/c1-14-3-5-16(6-4-14)22(25)27-20-12-11-19(13-15(20)2)26-21(24)17-7-9-18(23)10-8-17/h3-13,23H,1-2H3
InChIKeyTZUOCPVQOOTNGV-UHFFFAOYSA-N
XLogP4.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.45
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-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
(4-hydroxy-3-methylphenyl) 4-(4-hydroxyphenyl)benzoate
CID 66793522
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
CID 144914302
[3-chloro-4-(4-hydroxybenzoyl)oxyphenyl] 4-hydroxybenzoate
CID 58982807
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate
CID 89329144
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate?
The IUPAC name of [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate (CID 54342277) is [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate?
The canonical SMILES for [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(O)cc3)cc2C)cc1.
What is the InChIKey of [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate?
The InChIKey is TZUOCPVQOOTNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-14-3-5-16(6-4-14)22(25)27-20-12-11-19(13-15(20)2)26-21(24)17-7-9-18(23)10-8-17/h3-13,23H,1-2H3.
What are the key properties of [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate?
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate has a molecular weight of 362.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate is sourced from PubChem (CID 54342277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).