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

C30H34ClNO10 — CID 162902229

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

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide (PubChem CID 162902229) has the molecular formula C30H34ClNO10 and a molecular weight of 604.05 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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide
• PubChem CID: 162902229
• Molecular Formula: C30H34ClNO10
• Molecular Weight: 604.05 g/mol
• Exact Mass: 603.19
• IUPAC Name: 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide
• SMILES: COCCCNC(=O)CC(C1=C(O)C2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C(C)CC1=O)c1ccc(O)c(OC)c1
• InChI: InChI=1S/C30H34ClNO10/c1-15-11-19(34)24(17(13-23(35)32-9-6-10-38-2)16-7-8-18(33)20(12-16)39-3)28(36)30(15)29(37)25-21(40-4)14-22(41-5)26(31)27(25)42-30/h7-8,12,14-15,17,33,36H,6,9-11,13H2,1-5H3,(H,32,35)
• InChIKey: GAKDLDHEWJATEC-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.05
LogP ≤ 5	4.13
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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide (CID 162902229) is 3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CC(C1=C(O)C2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C(C)CC1=O)c1ccc(O)c(OC)c1.

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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide?

The InChIKey is GAKDLDHEWJATEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO10/c1-15-11-19(34)24(17(13-23(35)32-9-6-10-38-2)16-7-8-18(33)20(12-16)39-3)28(36)30(15)29(37)25-21(40-4)14-22(41-5)26(31)27(25)42-30/h7-8,12,14-15,17,33,36H,6,9-11,13H2,1-5H3,(H,32,35).

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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide?

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide has a molecular weight of 604.05 g/mol, XLogP of 4.13, 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)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 162902229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).