[1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

C23H25ClN2O3 — CID 16572970

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 16572970) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
• PubChem CID: 16572970
• Molecular Formula: C23H25ClN2O3
• Molecular Weight: 412.92 g/mol
• Exact Mass: 412.16
• IUPAC Name: [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
• SMILES: Cc1cc(/C=C(\C#N)C(=O)OC(C)C(=O)c2cccc(Cl)c2)c(C)n1CC(C)C
• InChI: InChI=1S/C23H25ClN2O3/c1-14(2)13-26-15(3)9-19(16(26)4)10-20(12-25)23(28)29-17(5)22(27)18-7-6-8-21(24)11-18/h6-11,14,17H,13H2,1-5H3/b20-10+
• InChIKey: OZEYGBKITOSOSE-KEBDBYFISA-N
• XLogP: 5.14
• TPSA: 72.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.92
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?

The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (CID 16572970) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.

What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?

The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OC(C)C(=O)c2cccc(Cl)c2)c(C)n1CC(C)C.

What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?

The InChIKey is OZEYGBKITOSOSE-KEBDBYFISA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-14(2)13-26-15(3)9-19(16(26)4)10-20(12-25)23(28)29-17(5)22(27)18-7-6-8-21(24)11-18/h6-11,14,17H,13H2,1-5H3/b20-10+.

What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?

[1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 412.92 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 16572970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).