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

C29H20ClNO6 — CID 108597457

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one (PubChem CID 108597457) has the molecular formula C29H20ClNO6 and a molecular weight of 513.93 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
• PubChem CID: 108597457
• Molecular Formula: C29H20ClNO6
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.10
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)C3c3cccc4ccccc34)oc12
• InChI: InChI=1S/C29H20ClNO6/c1-35-23-14-18(30)12-17-13-22(37-28(17)23)26(32)24-25(21-10-4-7-16-6-2-3-9-20(16)21)31(29(34)27(24)33)15-19-8-5-11-36-19/h2-14,25,33H,15H2,1H3
• InChIKey: GREGFEPRLSIKRD-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one (CID 108597457) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)C3c3cccc4ccccc34)oc12.

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

The InChIKey is GREGFEPRLSIKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClNO6/c1-35-23-14-18(30)12-17-13-22(37-28(17)23)26(32)24-25(21-10-4-7-16-6-2-3-9-20(16)21)31(29(34)27(24)33)15-19-8-5-11-36-19/h2-14,25,33H,15H2,1H3.

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one has a molecular weight of 513.93 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-naphthalen-1-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108597457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).