4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde

C21H20N2O2 — CID 15671079

IUPAC4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde
SMILESCc1nc(-c2ccccc2)n(C)c1CCC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C21H20N2O2/c1-15-19(23(2)21(22-15)18-6-4-3-5-7-18)12-13-20(25)17-10-8-16(14-24)9-11-17/h3-11,14H,12-13H2,1-2H3
InChIKeyLQJQDHUHMBKCSA-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.02
Rot. Bonds6

About 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde

4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde (PubChem CID 15671079) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde
PubChem CID15671079
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde
SMILESCc1nc(-c2ccccc2)n(C)c1CCC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C21H20N2O2/c1-15-19(23(2)21(22-15)18-6-4-3-5-7-18)12-13-20(25)17-10-8-16(14-24)9-11-17/h3-11,14H,12-13H2,1-2H3
InChIKeyLQJQDHUHMBKCSA-UHFFFAOYSA-N
XLogP4.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde?
The IUPAC name of 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde (CID 15671079) is 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde.
What is the SMILES notation for 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde?
The canonical SMILES for 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde is Cc1nc(-c2ccccc2)n(C)c1CCC(=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde?
The InChIKey is LQJQDHUHMBKCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15-19(23(2)21(22-15)18-6-4-3-5-7-18)12-13-20(25)17-10-8-16(14-24)9-11-17/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde?
4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde has a molecular weight of 332.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanoyl]benzaldehyde is sourced from PubChem (CID 15671079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).