2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H23BrClNO4 — CID 18853693

About 2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18853693) has the molecular formula C28H23BrClNO4 and a molecular weight of 552.85 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18853693
• Molecular Formula: C28H23BrClNO4
• Molecular Weight: 552.85 g/mol
• Exact Mass: 551.05
• IUPAC Name: 2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)CCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(Br)c2)c1
• InChI: InChI=1S/C28H23BrClNO4/c1-16(2)11-12-34-21-8-3-5-17(13-21)25-24-26(32)22-15-19(30)9-10-23(22)35-27(24)28(33)31(25)20-7-4-6-18(29)14-20/h3-10,13-16,25H,11-12H2,1-2H3
• InChIKey: MWHHFDXYASNGRE-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.85
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18853693) is 2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)CCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(Br)c2)c1.

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

The InChIKey is MWHHFDXYASNGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClNO4/c1-16(2)11-12-34-21-8-3-5-17(13-21)25-24-26(32)22-15-19(30)9-10-23(22)35-27(24)28(33)31(25)20-7-4-6-18(29)14-20/h3-10,13-16,25H,11-12H2,1-2H3.

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

2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 552.85 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-7-chloro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18853693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).