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

C30H27BrClNO6 — CID 18855137

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

7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855137) has the molecular formula C30H27BrClNO6 and a molecular weight of 612.90 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855137
• Molecular Formula: C30H27BrClNO6
• Molecular Weight: 612.90 g/mol
• Exact Mass: 611.07
• IUPAC Name: 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1OCC
• InChI: InChI=1S/C30H27BrClNO6/c1-4-6-13-38-24-10-7-17(14-25(24)37-5-2)27-26-28(34)20-15-18(31)8-11-22(20)39-29(26)30(35)33(27)19-9-12-23(36-3)21(32)16-19/h7-12,14-16,27H,4-6,13H2,1-3H3
• InChIKey: RARQBVQMGCAQRX-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.90
LogP ≤ 5	7.54
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-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855137) is 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1OCC.

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

The InChIKey is RARQBVQMGCAQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClNO6/c1-4-6-13-38-24-10-7-17(14-25(24)37-5-2)27-26-28(34)20-15-18(31)8-11-22(20)39-29(26)30(35)33(27)19-9-12-23(36-3)21(32)16-19/h7-12,14-16,27H,4-6,13H2,1-3H3.

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

7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 612.90 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-(3-chloro-4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).