[4-(4-methylphenyl)phenyl] 4-oxobutanoate

C17H16O3 — CID 142352352

IUPAC[4-(4-methylphenyl)phenyl] 4-oxobutanoate
SMILESCc1ccc(-c2ccc(OC(=O)CCC=O)cc2)cc1
InChIInChI=1S/C17H16O3/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-17(19)3-2-12-18/h4-12H,2-3H2,1H3
InChIKeyZALTVWIVGQIGOL-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.55
Rot. Bonds5

About [4-(4-methylphenyl)phenyl] 4-oxobutanoate

[4-(4-methylphenyl)phenyl] 4-oxobutanoate (PubChem CID 142352352) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 4-oxobutanoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 4-oxobutanoate
PubChem CID142352352
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name[4-(4-methylphenyl)phenyl] 4-oxobutanoate
SMILESCc1ccc(-c2ccc(OC(=O)CCC=O)cc2)cc1
InChIInChI=1S/C17H16O3/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-17(19)3-2-12-18/h4-12H,2-3H2,1H3
InChIKeyZALTVWIVGQIGOL-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-methylphenyl)phenyl] 4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-methylphenyl) butanedioate
CID 14740597
bis(4-methylphenyl) hexanedioate
CID 521615
[4-(4-methylphenyl)phenyl] 4-hydroxybutanoate
CID 139518674
(4-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886480
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(4-methylphenyl) 2-methoxyacetate
CID 142940402
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
methane;4-(4-methylphenyl)-4-oxobutanal
CID 143644548
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 4-oxobutanoate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 4-oxobutanoate (CID 142352352) is [4-(4-methylphenyl)phenyl] 4-oxobutanoate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 4-oxobutanoate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 4-oxobutanoate is Cc1ccc(-c2ccc(OC(=O)CCC=O)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 4-oxobutanoate?
The InChIKey is ZALTVWIVGQIGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)20-17(19)3-2-12-18/h4-12H,2-3H2,1H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 4-oxobutanoate?
[4-(4-methylphenyl)phenyl] 4-oxobutanoate has a molecular weight of 268.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 4-oxobutanoate is sourced from PubChem (CID 142352352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).