7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H25BrClNO4 — CID 18810590

About 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810590) has the molecular formula C29H25BrClNO4 and a molecular weight of 566.88 g/mol. Its IUPAC name is 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810590
• Molecular Formula: C29H25BrClNO4
• Molecular Weight: 566.88 g/mol
• Exact Mass: 565.07
• IUPAC Name: 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C29H25BrClNO4/c1-2-3-6-15-35-21-12-9-18(10-13-21)26-25-27(33)22-16-20(30)11-14-24(22)36-28(25)29(34)32(26)17-19-7-4-5-8-23(19)31/h4-5,7-14,16,26H,2-3,6,15,17H2,1H3
• InChIKey: ZMRJJURCHXOVKT-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.88
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810590) is 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1.

What is the InChIKey of 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ZMRJJURCHXOVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrClNO4/c1-2-3-6-15-35-21-12-9-18(10-13-21)26-25-27(33)22-16-20(30)11-14-24(22)36-28(25)29(34)32(26)17-19-7-4-5-8-23(19)31/h4-5,7-14,16,26H,2-3,6,15,17H2,1H3.

What are the key properties of 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 566.88 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[(2-chlorophenyl)methyl]-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).