2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide

C39H35ClN2O12 — CID 163094321

About 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide

2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide (PubChem CID 163094321) has the molecular formula C39H35ClN2O12 and a molecular weight of 759.16 g/mol. Its IUPAC name is 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide
• PubChem CID: 163094321
• Molecular Formula: C39H35ClN2O12
• Molecular Weight: 759.16 g/mol
• Exact Mass: 758.19
• IUPAC Name: 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide
• SMILES: COc1ccc(-c2oc3c(c2CC(=O)NCc2c4c(c(O)c5c2OCO5)C(=O)N(C)CC4)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1
• InChI: InChI=1S/C39H35ClN2O12/c1-17-12-24-27(36(45)39(17)37(46)29-23(49-4)14-25(50-5)30(40)34(29)54-39)21(32(53-24)18-6-8-19(48-3)9-7-18)13-26(43)41-15-22-20-10-11-42(2)38(47)28(20)31(44)35-33(22)51-16-52-35/h6-9,14,17,44H,10-13,15-16H2,1-5H3,(H,41,43)
• InChIKey: ZWYHOTPAXLRTOU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 172.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.16
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide?

The IUPAC name of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide (CID 163094321) is 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide.

What is the SMILES notation for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide?

The canonical SMILES for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide is COc1ccc(-c2oc3c(c2CC(=O)NCc2c4c(c(O)c5c2OCO5)C(=O)N(C)CC4)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1.

What is the InChIKey of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide?

The InChIKey is ZWYHOTPAXLRTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClN2O12/c1-17-12-24-27(36(45)39(17)37(46)29-23(49-4)14-25(50-5)30(40)34(29)54-39)21(32(53-24)18-6-8-19(48-3)9-7-18)13-26(43)41-15-22-20-10-11-42(2)38(47)28(20)31(44)35-33(22)51-16-52-35/h6-9,14,17,44H,10-13,15-16H2,1-5H3,(H,41,43).

What are the key properties of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide?

2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide has a molecular weight of 759.16 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]acetamide is sourced from PubChem (CID 163094321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).