[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate

C22H19Cl2NO4 — CID 5218471

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 5218471) has the molecular formula C22H19Cl2NO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
• PubChem CID: 5218471
• Molecular Formula: C22H19Cl2NO4
• Molecular Weight: 432.30 g/mol
• Exact Mass: 431.07
• IUPAC Name: [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
• SMILES: Cc1cc(C(=O)COC(=O)C=Cc2ccc(Cl)c(Cl)c2)c(C)n1Cc1ccco1
• InChI: InChI=1S/C22H19Cl2NO4/c1-14-10-18(15(2)25(14)12-17-4-3-9-28-17)21(26)13-29-22(27)8-6-16-5-7-19(23)20(24)11-16/h3-11H,12-13H2,1-2H3
• InChIKey: CNNGECBHBAIFMS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 61.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.30
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate?

The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate (CID 5218471) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate.

What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate?

The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate is Cc1cc(C(=O)COC(=O)C=Cc2ccc(Cl)c(Cl)c2)c(C)n1Cc1ccco1.

What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate?

The InChIKey is CNNGECBHBAIFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO4/c1-14-10-18(15(2)25(14)12-17-4-3-9-28-17)21(26)13-29-22(27)8-6-16-5-7-19(23)20(24)11-16/h3-11H,12-13H2,1-2H3.

What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate?

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 432.30 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 5218471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).