1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31ClN2O5 — CID 4705841

About 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705841) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4705841
• Molecular Formula: C27H31ClN2O5
• Molecular Weight: 499.01 g/mol
• Exact Mass: 498.19
• IUPAC Name: 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(C)C)cc1OCC
• InChI: InChI=1S/C27H31ClN2O5/c1-5-7-14-34-21-10-8-17(15-22(21)33-6-2)24-23-25(31)19-16-18(28)9-11-20(19)35-26(23)27(32)30(24)13-12-29(3)4/h8-11,15-16,24H,5-7,12-14H2,1-4H3
• InChIKey: RQNOEIQRDGXKRJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.01
LogP ≤ 5	5.13
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 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705841) is 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN(C)C)cc1OCC.

What is the InChIKey of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is RQNOEIQRDGXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-5-7-14-34-21-10-8-17(15-22(21)33-6-2)24-23-25(31)19-16-18(28)9-11-20(19)35-26(23)27(32)30(24)13-12-29(3)4/h8-11,15-16,24H,5-7,12-14H2,1-4H3.

What are the key properties of 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 499.01 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).