3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

C27H29ClN2O6 — CID 108693468

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108693468) has the molecular formula C27H29ClN2O6 and a molecular weight of 512.99 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108693468
• Molecular Formula: C27H29ClN2O6
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2CCN(C)C)ccc1OC(C)C
• InChI: InChI=1S/C27H29ClN2O6/c1-15(2)35-20-8-6-16(13-21(20)34-5)24-23(26(32)27(33)30(24)11-10-29(3)4)25(31)22-14-17-12-18(28)7-9-19(17)36-22/h6-9,12-15,24,32H,10-11H2,1-5H3
• InChIKey: FEJHFOLUOFJGAM-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108693468) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2CCN(C)C)ccc1OC(C)C.

What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

The InChIKey is FEJHFOLUOFJGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6/c1-15(2)35-20-8-6-16(13-21(20)34-5)24-23(26(32)27(33)30(24)11-10-29(3)4)25(31)22-14-17-12-18(28)7-9-19(17)36-22/h6-9,12-15,24,32H,10-11H2,1-5H3.

What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one has a molecular weight of 512.99 g/mol, XLogP of 5.02, 9 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)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxy-4-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108693468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).