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

C35H39NO7 — CID 18890941

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18890941) 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-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18890941
• 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-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1ccc(CCN2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3C2c2ccc(OCCC(C)C)c(OC)c2)cc1OC
• InChI: InChI=1S/C35H39NO7/c1-20(2)13-15-42-26-11-9-24(19-28(26)41-7)32-31-33(37)30-22(4)16-21(3)17-29(30)43-34(31)35(38)36(32)14-12-23-8-10-25(39-5)27(18-23)40-6/h8-11,16-20,32H,12-15H2,1-7H3
• InChIKey: BJRPWADYAGNXML-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 87.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18890941) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3C2c2ccc(OCCC(C)C)c(OC)c2)cc1OC.

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

The InChIKey is BJRPWADYAGNXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO7/c1-20(2)13-15-42-26-11-9-24(19-28(26)41-7)32-31-33(37)30-22(4)16-21(3)17-29(30)43-34(31)35(38)36(32)14-12-23-8-10-25(39-5)27(18-23)40-6/h8-11,16-20,32H,12-15H2,1-7H3.

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 585.70 g/mol, XLogP of 6.65, 11 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-(3-methylbutoxy)phenyl]-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18890941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).