[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate

C22H18O4 — CID 89329144

IUPAC[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate
SMILESCc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C22H18O4/c1-15-2-6-17(7-3-15)21(24)14-16-4-12-20(13-5-16)26-22(25)18-8-10-19(23)11-9-18/h2-13,23H,14H2,1H3
InChIKeyKPJJBPAFNWSUKY-UHFFFAOYSA-N
MW346.38 g/mol
LogP4.35
Rot. Bonds5

About [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate

[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate (PubChem CID 89329144) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate
PubChem CID89329144
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate
SMILESCc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C22H18O4/c1-15-2-6-17(7-3-15)21(24)14-16-4-12-20(13-5-16)26-22(25)18-8-10-19(23)11-9-18/h2-13,23H,14H2,1H3
InChIKeyKPJJBPAFNWSUKY-UHFFFAOYSA-N
XLogP4.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-[(4-methylphenyl)peroxymethyl]phenyl] 4-methylbenzoate
CID 91137115
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704
1-[4-[2-(4-hydroxyphenyl)acetyl]phenyl]propan-2-one
CID 141057255
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate?
The IUPAC name of [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate (CID 89329144) is [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate is Cc1ccc(C(=O)Cc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate?
The InChIKey is KPJJBPAFNWSUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4/c1-15-2-6-17(7-3-15)21(24)14-16-4-12-20(13-5-16)26-22(25)18-8-10-19(23)11-9-18/h2-13,23H,14H2,1H3.
What are the key properties of [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate?
[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate has a molecular weight of 346.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 89329144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).