1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone

C24H19Cl2N3O4 — CID 4568565

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone (PubChem CID 4568565) has the molecular formula C24H19Cl2N3O4 and a molecular weight of 484.34 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone
• PubChem CID: 4568565
• Molecular Formula: C24H19Cl2N3O4
• Molecular Weight: 484.34 g/mol
• Exact Mass: 483.08
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone
• SMILES: Cc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H19Cl2N3O4/c1-13-5-17(14(2)29(13)9-15-3-4-21-22(6-15)33-12-32-21)20(30)10-31-24-18-7-16(25)8-19(26)23(18)27-11-28-24/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: NRIGVMGMQPQTFU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.34
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone (CID 4568565) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone is Cc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone?

The InChIKey is NRIGVMGMQPQTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4/c1-13-5-17(14(2)29(13)9-15-3-4-21-22(6-15)33-12-32-21)20(30)10-31-24-18-7-16(25)8-19(26)23(18)27-11-28-24/h3-8,11H,9-10,12H2,1-2H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone?

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone has a molecular weight of 484.34 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone is sourced from PubChem (CID 4568565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).