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

C30H27BrClNO5 — CID 18853791

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

2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18853791) has the molecular formula C30H27BrClNO5 and a molecular weight of 596.91 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18853791
• Molecular Formula: C30H27BrClNO5
• Molecular Weight: 596.91 g/mol
• Exact Mass: 595.08
• IUPAC Name: 2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(Br)cc2)cc1OCC
• InChI: InChI=1S/C30H27BrClNO5/c1-3-5-6-15-37-24-13-7-18(16-25(24)36-4-2)27-26-28(34)22-17-20(32)10-14-23(22)38-29(26)30(35)33(27)21-11-8-19(31)9-12-21/h7-14,16-17,27H,3-6,15H2,1-2H3
• InChIKey: HSPSCSXCYRZZIJ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.91
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18853791) is 2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(Br)cc2)cc1OCC.

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

The InChIKey is HSPSCSXCYRZZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClNO5/c1-3-5-6-15-37-24-13-7-18(16-25(24)36-4-2)27-26-28(34)22-17-20(32)10-14-23(22)38-29(26)30(35)33(27)21-11-8-19(31)9-12-21/h7-14,16-17,27H,3-6,15H2,1-2H3.

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

2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 596.91 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-7-chloro-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18853791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).