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

C31H30ClN3O8 — CID 163013020

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

7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 163013020) has the molecular formula C31H30ClN3O8 and a molecular weight of 608.05 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

• Compound Name: 7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 163013020
• Molecular Formula: C31H30ClN3O8
• Molecular Weight: 608.05 g/mol
• Exact Mass: 607.17
• IUPAC Name: 7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• SMILES: COc1cc(C2CC(=O)NC3=C2C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)ccc1OCc1nccn1C
• InChI: InChI=1S/C31H30ClN3O8/c1-15-10-18-25(29(37)31(15)30(38)26-21(40-4)13-22(41-5)27(32)28(26)43-31)17(12-24(36)34-18)16-6-7-19(20(11-16)39-3)42-14-23-33-8-9-35(23)2/h6-9,11,13,15,17H,10,12,14H2,1-5H3,(H,34,36)
• InChIKey: TVIHOQHCZMZNEV-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 127.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.05
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 163013020) is 7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-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-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The canonical SMILES for 7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1cc(C2CC(=O)NC3=C2C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)ccc1OCc1nccn1C.

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

The InChIKey is TVIHOQHCZMZNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O8/c1-15-10-18-25(29(37)31(15)30(38)26-21(40-4)13-22(41-5)27(32)28(26)43-31)17(12-24(36)34-18)16-6-7-19(20(11-16)39-3)42-14-23-33-8-9-35(23)2/h6-9,11,13,15,17H,10,12,14H2,1-5H3,(H,34,36).

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

7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 608.05 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4,6-dimethoxy-4'-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 163013020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).