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

C25H22ClNO7 — CID 163086170

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

7-chloro-4'-(4-hydroxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 163086170) has the molecular formula C25H22ClNO7 and a molecular weight of 483.90 g/mol. Its IUPAC name is 7-chloro-4'-(4-hydroxyphenyl)-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'-(4-hydroxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
• PubChem CID: 163086170
• Molecular Formula: C25H22ClNO7
• Molecular Weight: 483.90 g/mol
• Exact Mass: 483.11
• IUPAC Name: 7-chloro-4'-(4-hydroxyphenyl)-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)CC3c1ccc(O)cc1)C2=O
• InChI: InChI=1S/C25H22ClNO7/c1-11-8-15-19(14(9-18(29)27-15)12-4-6-13(28)7-5-12)23(30)25(11)24(31)20-16(32-2)10-17(33-3)21(26)22(20)34-25/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,27,29)
• InChIKey: AKAAJHLHGPSVDS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.90
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'-(4-hydroxyphenyl)-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'-(4-hydroxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 163086170) is 7-chloro-4'-(4-hydroxyphenyl)-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'-(4-hydroxyphenyl)-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'-(4-hydroxyphenyl)-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)CC3c1ccc(O)cc1)C2=O.

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

The InChIKey is AKAAJHLHGPSVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO7/c1-11-8-15-19(14(9-18(29)27-15)12-4-6-13(28)7-5-12)23(30)25(11)24(31)20-16(32-2)10-17(33-3)21(26)22(20)34-25/h4-7,10-11,14,28H,8-9H2,1-3H3,(H,27,29).

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

7-chloro-4'-(4-hydroxyphenyl)-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 483.90 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4'-(4-hydroxyphenyl)-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 163086170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).