3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C27H29ClN2O6 — CID 108690078

About 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108690078) 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-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108690078
• Molecular Formula: C27H29ClN2O6
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H29ClN2O6/c1-5-29(6-2)11-12-30-24(16-7-9-20(34-3)21(14-16)35-4)23(26(32)27(30)33)25(31)22-15-17-13-18(28)8-10-19(17)36-22/h7-10,13-15,24,32H,5-6,11-12H2,1-4H3
• InChIKey: ANTHXAQIOHCMCR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• 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-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108690078) is 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(OC)c(OC)c1.

What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is ANTHXAQIOHCMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6/c1-5-29(6-2)11-12-30-24(16-7-9-20(34-3)21(14-16)35-4)23(26(32)27(30)33)25(31)22-15-17-13-18(28)8-10-19(17)36-22/h7-10,13-15,24,32H,5-6,11-12H2,1-4H3.

What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?

3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 512.99 g/mol, XLogP of 5.02, 10 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-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108690078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).