2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H27BrFNO5 — CID 18856183

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

2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18856183) has the molecular formula C30H27BrFNO5 and a molecular weight of 580.45 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18856183
• Molecular Formula: C30H27BrFNO5
• Molecular Weight: 580.45 g/mol
• Exact Mass: 579.11
• IUPAC Name: 2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(Br)c2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H27BrFNO5/c1-4-36-25-14-18(8-10-24(25)37-13-12-17(2)3)27-26-28(34)22-16-20(32)9-11-23(22)38-29(26)30(35)33(27)21-7-5-6-19(31)15-21/h5-11,14-17,27H,4,12-13H2,1-3H3
• InChIKey: PUIZORDWZMNBLJ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.45
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18856183) is 2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(Br)c2)ccc1OCCC(C)C.

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

The InChIKey is PUIZORDWZMNBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFNO5/c1-4-36-25-14-18(8-10-24(25)37-13-12-17(2)3)27-26-28(34)22-16-20(32)9-11-23(22)38-29(26)30(35)33(27)21-7-5-6-19(31)15-21/h5-11,14-17,27H,4,12-13H2,1-3H3.

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

2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 580.45 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18856183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).