1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H29FN2O5 — CID 18820883

About 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820883) has the molecular formula C30H29FN2O5 and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820883
• Molecular Formula: C30H29FN2O5
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.21
• IUPAC Name: 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OCC
• InChI: InChI=1S/C30H29FN2O5/c1-4-6-7-15-37-23-13-11-19(16-24(23)36-5-2)27-26-28(34)21-17-20(31)12-14-22(21)38-29(26)30(35)33(27)25-10-8-9-18(3)32-25/h8-14,16-17,27H,4-7,15H2,1-3H3
• InChIKey: BPVWPTNSMVKIHF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 81.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	6.35
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-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820883) is 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)cc1OCC.

What is the InChIKey of 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is BPVWPTNSMVKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O5/c1-4-6-7-15-37-23-13-11-19(16-24(23)36-5-2)27-26-28(34)21-17-20(31)12-14-22(21)38-29(26)30(35)33(27)25-10-8-9-18(3)32-25/h8-14,16-17,27H,4-7,15H2,1-3H3.

What are the key properties of 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 516.57 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).