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

C29H25BrClNO5 — CID 18855047

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

7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18855047) has the molecular formula C29H25BrClNO5 and a molecular weight of 582.88 g/mol. Its IUPAC name is 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18855047
• Molecular Formula: C29H25BrClNO5
• Molecular Weight: 582.88 g/mol
• Exact Mass: 581.06
• IUPAC Name: 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)cc1Cl
• InChI: InChI=1S/C29H25BrClNO5/c1-16(2)11-12-36-20-6-4-5-17(13-20)26-25-27(33)21-14-18(30)7-9-23(21)37-28(25)29(34)32(26)19-8-10-24(35-3)22(31)15-19/h4-10,13-16,26H,11-12H2,1-3H3
• InChIKey: AQUYTKQJVGXCOL-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.88
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18855047) is 7-bromo-2-(3-chloro-4-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-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(OCCC(C)C)c2)cc1Cl.

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

The InChIKey is AQUYTKQJVGXCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrClNO5/c1-16(2)11-12-36-20-6-4-5-17(13-20)26-25-27(33)21-14-18(30)7-9-23(21)37-28(25)29(34)32(26)19-8-10-24(35-3)22(31)15-19/h4-10,13-16,26H,11-12H2,1-3H3.

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

7-bromo-2-(3-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 582.88 g/mol, XLogP of 7.39, 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-chloro-4-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18855047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).