N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide

C25H25ClN2O7 — CID 163092680

About N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide

N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide (PubChem CID 163092680) has the molecular formula C25H25ClN2O7 and a molecular weight of 500.94 g/mol. Its IUPAC name is N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide
• PubChem CID: 163092680
• Molecular Formula: C25H25ClN2O7
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.14
• IUPAC Name: N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide
• SMILES: COc1cc(NC2=CC(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)C2)ccc1NC(C)=O
• InChI: InChI=1S/C25H25ClN2O7/c1-12-8-15(28-14-6-7-16(27-13(2)29)17(9-14)32-3)10-20(30)25(12)24(31)21-18(33-4)11-19(34-5)22(26)23(21)35-25/h6-7,9-12,28H,8H2,1-5H3,(H,27,29)
• InChIKey: IXHOERBQAOZQKU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide (CID 163092680) is N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide.

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

The canonical SMILES for N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide is COc1cc(NC2=CC(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)C2)ccc1NC(C)=O.

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

The InChIKey is IXHOERBQAOZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7/c1-12-8-15(28-14-6-7-16(27-13(2)29)17(9-14)32-3)10-20(30)25(12)24(31)21-18(33-4)11-19(34-5)22(26)23(21)35-25/h6-7,9-12,28H,8H2,1-5H3,(H,27,29).

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

N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide has a molecular weight of 500.94 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 163092680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).