3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde

C18H18O3 — CID 60624316

IUPAC3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde
SMILESCC(C)c1ccc(C(=O)COc2cccc(C=O)c2)cc1
InChIInChI=1S/C18H18O3/c1-13(2)15-6-8-16(9-7-15)18(20)12-21-17-5-3-4-14(10-17)11-19/h3-11,13H,12H2,1-2H3
InChIKeyXWJOZEPVPCFERO-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.88
Rot. Bonds6

About 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde

3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde (PubChem CID 60624316) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde
PubChem CID60624316
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde
SMILESCC(C)c1ccc(C(=O)COc2cccc(C=O)c2)cc1
InChIInChI=1S/C18H18O3/c1-13(2)15-6-8-16(9-7-15)18(20)12-21-17-5-3-4-14(10-17)11-19/h3-11,13H,12H2,1-2H3
InChIKeyXWJOZEPVPCFERO-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde 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

2-(3-fluorophenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43413435
2-(3-ethylphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43411799
1-(4-chlorophenyl)-2-(3-propan-2-ylphenoxy)ethanone
CID 43412075
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzaldehyde
CID 60624328
2-(3,4-difluorophenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43612507
2-(3-chloro-4-fluorophenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 60624469
1-(3-fluorophenyl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43612544
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
2-(3-formylphenoxy)-N-pentan-3-ylacetamide
CID 60624295
2-(3-formylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 60624302
2-(3-formylphenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 78760080
2-(2-hydroxyphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 118408210

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde?
The IUPAC name of 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde (CID 60624316) is 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde?
The canonical SMILES for 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde is CC(C)c1ccc(C(=O)COc2cccc(C=O)c2)cc1.
What is the InChIKey of 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde?
The InChIKey is XWJOZEPVPCFERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(2)15-6-8-16(9-7-15)18(20)12-21-17-5-3-4-14(10-17)11-19/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde?
3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde has a molecular weight of 282.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(4-propan-2-ylphenyl)ethoxy]benzaldehyde is sourced from PubChem (CID 60624316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).