2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24N2O7 — CID 2963589

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2963589) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2963589
• Molecular Formula: C28H24N2O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C28H24N2O7/c1-16-7-9-21-20(13-16)26(31)24-25(18-5-4-6-19(15-18)30(33)34)29(28(32)27(24)37-21)12-11-17-8-10-22(35-2)23(14-17)36-3/h4-10,13-15,25H,11-12H2,1-3H3
• InChIKey: DGOCIBSWOLNDCS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 112.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2963589) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)cc1OC.

What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is DGOCIBSWOLNDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-16-7-9-21-20(13-16)26(31)24-25(18-5-4-6-19(15-18)30(33)34)29(28(32)27(24)37-21)12-11-17-8-10-22(35-2)23(14-17)36-3/h4-10,13-15,25H,11-12H2,1-3H3.

What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 500.51 g/mol, XLogP of 4.81, 7 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]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2963589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).