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

C29H33ClN2O5 — CID 4705174

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

7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705174) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is 7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705174
• Molecular Formula: C29H33ClN2O5
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.21
• IUPAC Name: 7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1
• InChI: InChI=1S/C29H33ClN2O5/c1-2-3-4-15-36-22-8-5-7-20(18-22)26-25-27(33)23-19-21(30)9-10-24(23)37-28(25)29(34)32(26)12-6-11-31-13-16-35-17-14-31/h5,7-10,18-19,26H,2-4,6,11-17H2,1H3
• InChIKey: QYXQSWGQYNJMMW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	5.28
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-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705174) is 7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1.

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

The InChIKey is QYXQSWGQYNJMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-2-3-4-15-36-22-8-5-7-20(18-22)26-25-27(33)23-19-21(30)9-10-24(23)37-28(25)29(34)32(26)12-6-11-31-13-16-35-17-14-31/h5,7-10,18-19,26H,2-4,6,11-17H2,1H3.

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

7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 525.05 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).