7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C28H26ClN3O7 — CID 163037971

About 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 163037971) has the molecular formula C28H26ClN3O7 and a molecular weight of 551.98 g/mol. Its IUPAC name is 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

• Compound Name: 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 163037971
• Molecular Formula: C28H26ClN3O7
• Molecular Weight: 551.98 g/mol
• Exact Mass: 551.15
• IUPAC Name: 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)C3=C(CC1C)NC(=O)CC3c1ccc3c(c1)n(C)c(=O)n3C)C2=O
• InChI: InChI=1S/C28H26ClN3O7/c1-12-8-15-21(14(10-20(33)30-15)13-6-7-16-17(9-13)32(3)27(36)31(16)2)25(34)28(12)26(35)22-18(37-4)11-19(38-5)23(29)24(22)39-28/h6-7,9,11-12,14H,8,10H2,1-5H3,(H,30,33)
• InChIKey: DMEPDKMWANJWPN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.98
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The IUPAC name of 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 163037971) is 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

What is the SMILES notation for 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The canonical SMILES for 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C3=C(CC1C)NC(=O)CC3c1ccc3c(c1)n(C)c(=O)n3C)C2=O.

What is the InChIKey of 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The InChIKey is DMEPDKMWANJWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O7/c1-12-8-15-21(14(10-20(33)30-15)13-6-7-16-17(9-13)32(3)27(36)31(16)2)25(34)28(12)26(35)22-18(37-4)11-19(38-5)23(29)24(22)39-28/h6-7,9,11-12,14H,8,10H2,1-5H3,(H,30,33).

What are the key properties of 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 551.98 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 163037971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).