methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

C23H24N2O6 — CID 4895275

About methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 4895275) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
• PubChem CID: 4895275
• Molecular Formula: C23H24N2O6
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.16
• IUPAC Name: methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN(C)C)cc1
• InChI: InChI=1S/C23H24N2O6/c1-24(2)12-13-25-20(15-6-8-16(9-7-15)23(29)30-3)19(21(27)22(25)28)18(26)11-10-17-5-4-14-31-17/h4-11,14,20,27H,12-13H2,1-3H3
• InChIKey: VPJDPGHGTADCJX-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 100.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?

The IUPAC name of methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (CID 4895275) is methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.

What is the SMILES notation for methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?

The canonical SMILES for methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCN(C)C)cc1.

What is the InChIKey of methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?

The InChIKey is VPJDPGHGTADCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-24(2)12-13-25-20(15-6-8-16(9-7-15)23(29)30-3)19(21(27)22(25)28)18(26)11-10-17-5-4-14-31-17/h4-11,14,20,27H,12-13H2,1-3H3.

What are the key properties of methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?

methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 424.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[2-(dimethylamino)ethyl]-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 4895275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).