2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid

C26H25ClN2O8 — CID 163081168

About 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid

2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid (PubChem CID 163081168) has the molecular formula C26H25ClN2O8 and a molecular weight of 528.95 g/mol. Its IUPAC name is 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid
• PubChem CID: 163081168
• Molecular Formula: C26H25ClN2O8
• Molecular Weight: 528.95 g/mol
• Exact Mass: 528.13
• IUPAC Name: 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3ccc(C(=O)N(C)CC(=O)O)cc3)CC1C)C2=O
• InChI: InChI=1S/C26H25ClN2O8/c1-13-9-16(28-15-7-5-14(6-8-15)25(34)29(2)12-20(31)32)10-19(30)26(13)24(33)21-17(35-3)11-18(36-4)22(27)23(21)37-26/h5-8,10-11,13,28H,9,12H2,1-4H3,(H,31,32)
• InChIKey: OTXNMFLDWWGISS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.95
LogP ≤ 5	3.43
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 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid (CID 163081168) is 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid.

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

The canonical SMILES for 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3ccc(C(=O)N(C)CC(=O)O)cc3)CC1C)C2=O.

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

The InChIKey is OTXNMFLDWWGISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O8/c1-13-9-16(28-15-7-5-14(6-8-15)25(34)29(2)12-20(31)32)10-19(30)26(13)24(33)21-17(35-3)11-18(36-4)22(27)23(21)37-26/h5-8,10-11,13,28H,9,12H2,1-4H3,(H,31,32).

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

2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid has a molecular weight of 528.95 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 163081168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).