4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde

C20H17NO2 — CID 163849194

IUPAC4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde
SMILESCC(=O)c1ccc(-c2cc(-c3ccc(C=O)cc3)cn2C)cc1
InChIInChI=1S/C20H17NO2/c1-14(23)16-7-9-18(10-8-16)20-11-19(12-21(20)2)17-5-3-15(13-22)4-6-17/h3-13H,1-2H3
InChIKeyOSVNHVDUQPNKOL-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.37
Rot. Bonds4

About 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde

4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde (PubChem CID 163849194) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde
PubChem CID163849194
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde
SMILESCC(=O)c1ccc(-c2cc(-c3ccc(C=O)cc3)cn2C)cc1
InChIInChI=1S/C20H17NO2/c1-14(23)16-7-9-18(10-8-16)20-11-19(12-21(20)2)17-5-3-15(13-22)4-6-17/h3-13H,1-2H3
InChIKeyOSVNHVDUQPNKOL-UHFFFAOYSA-N
XLogP4.37
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde?
The IUPAC name of 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde (CID 163849194) is 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde.
What is the SMILES notation for 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde?
The canonical SMILES for 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde is CC(=O)c1ccc(-c2cc(-c3ccc(C=O)cc3)cn2C)cc1.
What is the InChIKey of 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde?
The InChIKey is OSVNHVDUQPNKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-14(23)16-7-9-18(10-8-16)20-11-19(12-21(20)2)17-5-3-15(13-22)4-6-17/h3-13H,1-2H3.
What are the key properties of 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde?
4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde has a molecular weight of 303.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-acetylphenyl)-1-methylpyrrol-3-yl]benzaldehyde is sourced from PubChem (CID 163849194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).