7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H31ClN2O6 — CID 4705178

About 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705178) has the molecular formula C29H31ClN2O6 and a molecular weight of 539.03 g/mol. Its IUPAC name is 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705178
• Molecular Formula: C29H31ClN2O6
• Molecular Weight: 539.03 g/mol
• Exact Mass: 538.19
• IUPAC Name: 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OCC
• InChI: InChI=1S/C29H31ClN2O6/c1-3-14-37-23-8-6-19(17-24(23)36-4-2)26-25-27(33)21-18-20(30)7-9-22(21)38-28(25)29(34)32(26)11-5-10-31-12-15-35-16-13-31/h3,6-9,17-18,26H,1,4-5,10-16H2,2H3
• InChIKey: QUUVWWZRVJPLRQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 81.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.03
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705178) is 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OCC.

What is the InChIKey of 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is QUUVWWZRVJPLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O6/c1-3-14-37-23-8-6-19(17-24(23)36-4-2)26-25-27(33)21-18-20(30)7-9-22(21)38-28(25)29(34)32(26)11-5-10-31-12-15-35-16-13-31/h3,6-9,17-18,26H,1,4-5,10-16H2,2H3.

What are the key properties of 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 539.03 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).