7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C31H27ClN2O7 — CID 163065318

About 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 163065318) has the molecular formula C31H27ClN2O7 and a molecular weight of 575.02 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

• Compound Name: 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 163065318
• Molecular Formula: C31H27ClN2O7
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.15
• IUPAC Name: 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[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)CC3c1ccccc1OCc1ccccn1)C2=O
• InChI: InChI=1S/C31H27ClN2O7/c1-16-12-20-25(29(36)31(16)30(37)26-22(38-2)14-23(39-3)27(32)28(26)41-31)19(13-24(35)34-20)18-9-4-5-10-21(18)40-15-17-8-6-7-11-33-17/h4-11,14,16,19H,12-13,15H2,1-3H3,(H,34,35)
• InChIKey: HWANCMALVLJRSG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	4.81
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-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The IUPAC name of 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 163065318) is 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[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-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The canonical SMILES for 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[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)CC3c1ccccc1OCc1ccccn1)C2=O.

What is the InChIKey of 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

The InChIKey is HWANCMALVLJRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O7/c1-16-12-20-25(29(36)31(16)30(37)26-22(38-2)14-23(39-3)27(32)28(26)41-31)19(13-24(35)34-20)18-9-4-5-10-21(18)40-15-17-8-6-7-11-33-17/h4-11,14,16,19H,12-13,15H2,1-3H3,(H,34,35).

What are the key properties of 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?

7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 575.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 163065318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).