3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one

C29H25ClN4O4 — CID 108724022

About 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108724022) has the molecular formula C29H25ClN4O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one
• PubChem CID: 108724022
• Molecular Formula: C29H25ClN4O4
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one
• SMILES: CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3cccnc3)cc2)CC1
• InChI: InChI=1S/C29H25ClN4O4/c1-32-11-13-33(14-12-32)21-5-7-22(8-6-21)34-26(18-3-2-10-31-17-18)25(28(36)29(34)37)27(35)24-16-19-15-20(30)4-9-23(19)38-24/h2-10,15-17,26,36H,11-14H2,1H3
• InChIKey: ZSRXRGAOCNHCBE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108724022) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one is CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Cl)ccc5o4)C3c3cccnc3)cc2)CC1.

What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one?

The InChIKey is ZSRXRGAOCNHCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O4/c1-32-11-13-33(14-12-32)21-5-7-22(8-6-21)34-26(18-3-2-10-31-17-18)25(28(36)29(34)37)27(35)24-16-19-15-20(30)4-9-23(19)38-24/h2-10,15-17,26,36H,11-14H2,1H3.

What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one?

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 529.00 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108724022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).