7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C27H23ClN2O6 — CID 163094476

About 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 163094476) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 163094476
• Molecular Formula: C27H23ClN2O6
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.12
• IUPAC Name: 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(/C=N/c2cccc3ccc(C)nc23)C(=O)CC1C
• InChI: InChI=1S/C27H23ClN2O6/c1-13-10-18(31)16(12-29-17-7-5-6-15-9-8-14(2)30-23(15)17)25(32)27(13)26(33)21-19(34-3)11-20(35-4)22(28)24(21)36-27/h5-9,11-13,32H,10H2,1-4H3/b29-12+
• InChIKey: QLIBQKSSDPLRNP-XKJRVUDJSA-N
• XLogP: 5.35
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 163094476) is 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(/C=N/c2cccc3ccc(C)nc23)C(=O)CC1C.

What is the InChIKey of 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

The InChIKey is QLIBQKSSDPLRNP-XKJRVUDJSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-13-10-18(31)16(12-29-17-7-5-6-15-9-8-14(2)30-23(15)17)25(32)27(13)26(33)21-19(34-3)11-20(35-4)22(28)24(21)36-27/h5-9,11-13,32H,10H2,1-4H3/b29-12+.

What are the key properties of 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?

7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 506.94 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-methylquinolin-8-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163094476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).