7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H30ClNO6 — CID 18882841

About 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882841) has the molecular formula C27H30ClNO6 and a molecular weight of 499.99 g/mol. Its IUPAC name is 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18882841
• Molecular Formula: C27H30ClNO6
• Molecular Weight: 499.99 g/mol
• Exact Mass: 499.18
• IUPAC Name: 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OC
• InChI: InChI=1S/C27H30ClNO6/c1-6-33-20-9-8-17(13-22(20)32-5)24-23-25(30)18-14-19(28)16(4)12-21(18)35-26(23)27(31)29(24)10-7-11-34-15(2)3/h8-9,12-15,24H,6-7,10-11H2,1-5H3
• InChIKey: CSXMXBHJHKTPPF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.99
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882841) is 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OC.

What is the InChIKey of 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CSXMXBHJHKTPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO6/c1-6-33-20-9-8-17(13-22(20)32-5)24-23-25(30)18-14-19(28)16(4)12-21(18)35-26(23)27(31)29(24)10-7-11-34-15(2)3/h8-9,12-15,24H,6-7,10-11H2,1-5H3.

What are the key properties of 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 499.99 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).