1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30FNO6 — CID 18820709

About 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820709) has the molecular formula C31H30FNO6 and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820709
• Molecular Formula: C31H30FNO6
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.21
• IUPAC Name: 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C31H30FNO6/c1-4-5-15-38-22-8-6-7-20(17-22)28-27-29(34)23-18-21(32)10-12-24(23)39-30(27)31(35)33(28)14-13-19-9-11-25(36-2)26(16-19)37-3/h6-12,16-18,28H,4-5,13-15H2,1-3H3
• InChIKey: AVENJANATPJPJZ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820709) is 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1.

What is the InChIKey of 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is AVENJANATPJPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO6/c1-4-5-15-38-22-8-6-7-20(17-22)28-27-29(34)23-18-21(32)10-12-24(23)39-30(27)31(35)33(28)14-13-19-9-11-25(36-2)26(16-19)37-3/h6-12,16-18,28H,4-5,13-15H2,1-3H3.

What are the key properties of 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 531.58 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).