1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C25H18ClNO6 — CID 108655186

About 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108655186) has the molecular formula C25H18ClNO6 and a molecular weight of 463.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108655186
• Molecular Formula: C25H18ClNO6
• Molecular Weight: 463.87 g/mol
• Exact Mass: 463.08
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C)c(Cl)c4)C3c3ccco3)oc12
• InChI: InChI=1S/C25H18ClNO6/c1-13-8-9-15(12-16(13)26)27-21(17-7-4-10-32-17)20(23(29)25(27)30)22(28)19-11-14-5-3-6-18(31-2)24(14)33-19/h3-12,21,29H,1-2H3
• InChIKey: LNWDUPLLZVCQBG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.87
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108655186) is 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C)c(Cl)c4)C3c3ccco3)oc12.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is LNWDUPLLZVCQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO6/c1-13-8-9-15(12-16(13)26)27-21(17-7-4-10-32-17)20(23(29)25(27)30)22(28)19-11-14-5-3-6-18(31-2)24(14)33-19/h3-12,21,29H,1-2H3.

What are the key properties of 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 463.87 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108655186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).