3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide

C31H37ClN2O9 — CID 162884707

About 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide (PubChem CID 162884707) has the molecular formula C31H37ClN2O9 and a molecular weight of 617.10 g/mol. Its IUPAC name is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
• PubChem CID: 162884707
• Molecular Formula: C31H37ClN2O9
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.22
• IUPAC Name: 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCCCN(C)C)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
• InChI: InChI=1S/C31H37ClN2O9/c1-16-12-20(36)25(29(38)31(16)30(39)26-22(41-5)15-23(42-6)27(32)28(26)43-31)18(14-24(37)33-10-7-11-34(2)3)17-8-9-19(35)21(13-17)40-4/h8-9,13,15-16,18,35,38H,7,10-12,14H2,1-6H3,(H,33,37)
• InChIKey: LUPLVYITCKZAEQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide?

The IUPAC name of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide (CID 162884707) is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide.

What is the SMILES notation for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide?

The canonical SMILES for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide is COc1cc(C(CC(=O)NCCCN(C)C)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O.

What is the InChIKey of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide?

The InChIKey is LUPLVYITCKZAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O9/c1-16-12-20(36)25(29(38)31(16)30(39)26-22(41-5)15-23(42-6)27(32)28(26)43-31)18(14-24(37)33-10-7-11-34(2)3)17-8-9-19(35)21(13-17)40-4/h8-9,13,15-16,18,35,38H,7,10-12,14H2,1-6H3,(H,33,37).

What are the key properties of 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide?

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide has a molecular weight of 617.10 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide is sourced from PubChem (CID 162884707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).