2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30FNO5 — CID 18810446

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

2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810446) has the molecular formula C31H30FNO5 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810446
• Molecular Formula: C31H30FNO5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OC
• InChI: InChI=1S/C31H30FNO5/c1-3-4-5-9-16-37-25-14-12-21(17-26(25)36-2)28-27-29(34)23-18-22(32)13-15-24(23)38-30(27)31(35)33(28)19-20-10-7-6-8-11-20/h6-8,10-15,17-18,28H,3-5,9,16,19H2,1-2H3
• InChIKey: KQTUBCTWZDFYTE-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	6.65
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 2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810446) is 2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OC.

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

The InChIKey is KQTUBCTWZDFYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO5/c1-3-4-5-9-16-37-25-14-12-21(17-26(25)36-2)28-27-29(34)23-18-22(32)13-15-24(23)38-30(27)31(35)33(28)19-20-10-7-6-8-11-20/h6-8,10-15,17-18,28H,3-5,9,16,19H2,1-2H3.

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

2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 515.58 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).