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

C28H23BrClNO5 — CID 18853426

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

2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18853426) has the molecular formula C28H23BrClNO5 and a molecular weight of 568.85 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18853426
• Molecular Formula: C28H23BrClNO5
• Molecular Weight: 568.85 g/mol
• Exact Mass: 567.04
• IUPAC Name: 2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(Br)c2)cc1OC
• InChI: InChI=1S/C28H23BrClNO5/c1-3-4-12-35-22-10-8-16(13-23(22)34-2)25-24-26(32)20-15-18(30)9-11-21(20)36-27(24)28(33)31(25)19-7-5-6-17(29)14-19/h5-11,13-15,25H,3-4,12H2,1-2H3
• InChIKey: RJCMYXKXQXRSTK-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.85
LogP ≤ 5	7.15
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-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18853426) is 2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(Br)c2)cc1OC.

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

The InChIKey is RJCMYXKXQXRSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClNO5/c1-3-4-12-35-22-10-8-16(13-23(22)34-2)25-24-26(32)20-15-18(30)9-11-21(20)36-27(24)28(33)31(25)19-7-5-6-17(29)14-19/h5-11,13-15,25H,3-4,12H2,1-2H3.

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

2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 568.85 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18853426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).