7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C25H21Cl2N3O5 — CID 162974553

About 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 162974553) has the molecular formula C25H21Cl2N3O5 and a molecular weight of 514.37 g/mol. Its IUPAC name is 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 162974553
• Molecular Formula: C25H21Cl2N3O5
• Molecular Weight: 514.37 g/mol
• Exact Mass: 513.09
• IUPAC Name: 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3cc(Cl)ccc3-n3ccnc3)CC1C)C2=O
• InChI: InChI=1S/C25H21Cl2N3O5/c1-13-8-15(29-16-9-14(26)4-5-17(16)30-7-6-28-12-30)10-20(31)25(13)24(32)21-18(33-2)11-19(34-3)22(27)23(21)35-25/h4-7,9-13,29H,8H2,1-3H3
• InChIKey: BTRSWACSLGAHHN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 162974553) is 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(Nc3cc(Cl)ccc3-n3ccnc3)CC1C)C2=O.

What is the InChIKey of 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The InChIKey is BTRSWACSLGAHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O5/c1-13-8-15(29-16-9-14(26)4-5-17(16)30-7-6-28-12-30)10-20(31)25(13)24(32)21-18(33-2)11-19(34-3)22(27)23(21)35-25/h4-7,9-13,29H,8H2,1-3H3.

What are the key properties of 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 514.37 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3'-(5-chloro-2-imidazol-1-ylanilino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 162974553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).