(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate

C17H16O3 — CID 134919808

IUPAC(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
SMILESCc1ccc(OC(=O)CC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O3/c1-12-3-7-14(8-4-12)16(18)11-17(19)20-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyJNKSBIULFJULDC-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.48
Rot. Bonds4

About (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate

(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 134919808) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Name(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
PubChem CID134919808
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
SMILESCc1ccc(OC(=O)CC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O3/c1-12-3-7-14(8-4-12)16(18)11-17(19)20-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKeyJNKSBIULFJULDC-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylphenyl) butanedioate
CID 14740597
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
propan-2-yl 3-(4-methylphenyl)-3-oxopropanoate
CID 22925329
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
bis(4-methylphenyl) hexanedioate
CID 521615
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenyl) 2-methoxyacetate
CID 142940402
(4-propanoylphenyl) propanoate
CID 19170728
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate (CID 134919808) is (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate is Cc1ccc(OC(=O)CC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is JNKSBIULFJULDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-12-3-7-14(8-4-12)16(18)11-17(19)20-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3.
What are the key properties of (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate?
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 268.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 134919808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).