2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C35H39NO7 — CID 18890705

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18890705) has the molecular formula C35H39NO7 and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18890705
• Molecular Formula: C35H39NO7
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.27
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C35H39NO7/c1-7-8-9-16-42-26-13-11-24(20-28(26)41-6)32-31-33(37)30-22(3)17-21(2)18-29(30)43-34(31)35(38)36(32)15-14-23-10-12-25(39-4)27(19-23)40-5/h10-13,17-20,32H,7-9,14-16H2,1-6H3
• InChIKey: MUNSQOZOOLLEOV-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 87.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18890705) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is MUNSQOZOOLLEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO7/c1-7-8-9-16-42-26-13-11-24(20-28(26)41-6)32-31-33(37)30-22(3)17-21(2)18-29(30)43-34(31)35(38)36(32)15-14-23-10-12-25(39-4)27(19-23)40-5/h10-13,17-20,32H,7-9,14-16H2,1-6H3.

What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 585.70 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18890705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).