4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde

C18H18O3 — CID 87614640

IUPAC4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde
SMILESCC(C)C(=O)c1ccc(COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H18O3/c1-13(2)18(20)16-7-3-15(4-8-16)12-21-17-9-5-14(11-19)6-10-17/h3-11,13H,12H2,1-2H3
InChIKeyBMYJEUQDUWKMIN-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.92
Rot. Bonds6

About 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde

4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde (PubChem CID 87614640) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde
PubChem CID87614640
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde
SMILESCC(C)C(=O)c1ccc(COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H18O3/c1-13(2)18(20)16-7-3-15(4-8-16)12-21-17-9-5-14(11-19)6-10-17/h3-11,13H,12H2,1-2H3
InChIKeyBMYJEUQDUWKMIN-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[(4-formylphenoxy)methyl]benzoate
CID 23411167
acetaldehyde;4-[(4-fluorophenyl)methoxy]benzaldehyde
CID 175354116
4-[(4-iodophenyl)methoxy]benzaldehyde
CID 882484
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
4-[(4-nitrosophenyl)methoxy]benzaldehyde
CID 88889564
methyl 4-[[4-[(2R)-2-bromopropanoyl]phenoxy]methyl]benzoate
CID 97161564
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
4-[(4-nitrophenyl)methoxy]benzaldehyde
CID 735836
2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]benzaldehyde
CID 88581373

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde?
The IUPAC name of 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde (CID 87614640) is 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde is CC(C)C(=O)c1ccc(COc2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde?
The InChIKey is BMYJEUQDUWKMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(2)18(20)16-7-3-15(4-8-16)12-21-17-9-5-14(11-19)6-10-17/h3-11,13H,12H2,1-2H3.
What are the key properties of 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde?
4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde has a molecular weight of 282.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 87614640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).