N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide

C30H31ClN2O10 — CID 163094169

About N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide

N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide (PubChem CID 163094169) has the molecular formula C30H31ClN2O10 and a molecular weight of 615.04 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide.

Molecular Properties

• Compound Name: N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
• PubChem CID: 163094169
• Molecular Formula: C30H31ClN2O10
• Molecular Weight: 615.04 g/mol
• Exact Mass: 614.17
• IUPAC Name: N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCCNC(C)=O)c2ccc3c(c2)OCO3)C(=O)CC1C
• InChI: InChI=1S/C30H31ClN2O10/c1-14-9-18(35)24(28(37)30(14)29(38)25-21(39-3)12-22(40-4)26(31)27(25)43-30)17(11-23(36)33-8-7-32-15(2)34)16-5-6-19-20(10-16)42-13-41-19/h5-6,10,12,14,17,37H,7-9,11,13H2,1-4H3,(H,32,34)(H,33,36)
• InChIKey: LGEVTNIIVPNAGJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 158.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.04
LogP ≤ 5	3.25
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 N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide?

The IUPAC name of N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide (CID 163094169) is N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide.

What is the SMILES notation for N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide?

The canonical SMILES for N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NCCNC(C)=O)c2ccc3c(c2)OCO3)C(=O)CC1C.

What is the InChIKey of N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide?

The InChIKey is LGEVTNIIVPNAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O10/c1-14-9-18(35)24(28(37)30(14)29(38)25-21(39-3)12-22(40-4)26(31)27(25)43-30)17(11-23(36)33-8-7-32-15(2)34)16-5-6-19-20(10-16)42-13-41-19/h5-6,10,12,14,17,37H,7-9,11,13H2,1-4H3,(H,32,34)(H,33,36).

What are the key properties of N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide?

N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide has a molecular weight of 615.04 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide is sourced from PubChem (CID 163094169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).