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

C29H26BrNO5 — CID 18855053

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

7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855053) has the molecular formula C29H26BrNO5 and a molecular weight of 548.43 g/mol. Its IUPAC name is 7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855053
• Molecular Formula: C29H26BrNO5
• Molecular Weight: 548.43 g/mol
• Exact Mass: 547.10
• IUPAC Name: 7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)c1
• InChI: InChI=1S/C29H26BrNO5/c1-17(2)12-13-35-22-9-4-6-18(14-22)26-25-27(32)23-15-19(30)10-11-24(23)36-28(25)29(33)31(26)20-7-5-8-21(16-20)34-3/h4-11,14-17,26H,12-13H2,1-3H3
• InChIKey: QBECRUPDUOTXGS-UHFFFAOYSA-N
• XLogP: 6.74
• 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	548.43
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855053) is 7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)c1.

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

The InChIKey is QBECRUPDUOTXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrNO5/c1-17(2)12-13-35-22-9-4-6-18(14-22)26-25-27(32)23-15-19(30)10-11-24(23)36-28(25)29(33)31(26)20-7-5-8-21(16-20)34-3/h4-11,14-17,26H,12-13H2,1-3H3.

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

7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 548.43 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).