4-(4-phenylbutanoyl)benzaldehyde

C17H16O2 — CID 19754534

IUPAC4-(4-phenylbutanoyl)benzaldehyde
SMILESO=Cc1ccc(C(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C17H16O2/c18-13-15-9-11-16(12-10-15)17(19)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2
InChIKeyKLSBIGMQDNCVRU-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.70
Rot. Bonds6

About 4-(4-phenylbutanoyl)benzaldehyde

4-(4-phenylbutanoyl)benzaldehyde (PubChem CID 19754534) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(4-phenylbutanoyl)benzaldehyde.

Molecular Properties

Compound Name4-(4-phenylbutanoyl)benzaldehyde
PubChem CID19754534
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name4-(4-phenylbutanoyl)benzaldehyde
SMILESO=Cc1ccc(C(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C17H16O2/c18-13-15-9-11-16(12-10-15)17(19)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2
InChIKeyKLSBIGMQDNCVRU-UHFFFAOYSA-N
XLogP3.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzoylphenyl)-1-phenylbutan-1-one
CID 15737707
N-phenyl-4-(4-phenylbutanoyl)benzamide
CID 123756436
4-nonanoylbenzaldehyde
CID 59691825
4-formyl-N-(2-phenylethyl)benzamide
CID 12773386
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
CID 115565858
1-(4-iodophenyl)-3-phenylpropan-1-one
CID 43160297
1-(2,6-dihydroxyphenyl)-4-phenylbutan-1-one
CID 140936056
4-[5-(4-benzamidophenyl)pentanoyl]-N-[4-(4-oxo-4-phenylbutyl)phenyl]benzamide
CID 123843128
6-(3-phenylpropanoyl)pyridine-3-carbaldehyde
CID 19754544
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
1,15-diphenylpentadecane-1,15-dione
CID 159981687

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbutanoyl)benzaldehyde?
The IUPAC name of 4-(4-phenylbutanoyl)benzaldehyde (CID 19754534) is 4-(4-phenylbutanoyl)benzaldehyde.
What is the SMILES notation for 4-(4-phenylbutanoyl)benzaldehyde?
The canonical SMILES for 4-(4-phenylbutanoyl)benzaldehyde is O=Cc1ccc(C(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenylbutanoyl)benzaldehyde?
The InChIKey is KLSBIGMQDNCVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c18-13-15-9-11-16(12-10-15)17(19)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2.
What are the key properties of 4-(4-phenylbutanoyl)benzaldehyde?
4-(4-phenylbutanoyl)benzaldehyde has a molecular weight of 252.31 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutanoyl)benzaldehyde is sourced from PubChem (CID 19754534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).