1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H25F2NO5 — CID 18810330

About 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810330) has the molecular formula C29H25F2NO5 and a molecular weight of 505.52 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810330
• Molecular Formula: C29H25F2NO5
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C29H25F2NO5/c1-3-4-13-36-23-11-7-18(14-24(23)35-2)26-25-27(33)21-15-20(31)10-12-22(21)37-28(25)29(34)32(26)16-17-5-8-19(30)9-6-17/h5-12,14-15,26H,3-4,13,16H2,1-2H3
• InChIKey: WQSRWEJMZHVQCF-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810330) is 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1OC.

What is the InChIKey of 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is WQSRWEJMZHVQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2NO5/c1-3-4-13-36-23-11-7-18(14-24(23)35-2)26-25-27(33)21-15-20(31)10-12-22(21)37-28(25)29(34)32(26)16-17-5-8-19(30)9-6-17/h5-12,14-15,26H,3-4,13,16H2,1-2H3.

What are the key properties of 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 505.52 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).