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

C29H23BrClNO6 — CID 18855101

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

7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855101) has the molecular formula C29H23BrClNO6 and a molecular weight of 596.86 g/mol. Its IUPAC name is 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855101
• Molecular Formula: C29H23BrClNO6
• Molecular Weight: 596.86 g/mol
• Exact Mass: 595.04
• IUPAC Name: 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1OCC
• InChI: InChI=1S/C29H23BrClNO6/c1-4-12-37-23-9-6-16(13-24(23)36-5-2)26-25-27(33)19-14-17(30)7-10-21(19)38-28(25)29(34)32(26)18-8-11-22(35-3)20(31)15-18/h4,6-11,13-15,26H,1,5,12H2,2-3H3
• InChIKey: ZEDGPLQVOMGKGW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855101) is 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1OCC.

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

The InChIKey is ZEDGPLQVOMGKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClNO6/c1-4-12-37-23-9-6-16(13-24(23)36-5-2)26-25-27(33)19-14-17(30)7-10-21(19)38-28(25)29(34)32(26)18-8-11-22(35-3)20(31)15-18/h4,6-11,13-15,26H,1,5,12H2,2-3H3.

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

7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 596.86 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).