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

C31H30FNO5 — CID 18810429

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

7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810429) has the molecular formula C31H30FNO5 and a molecular weight of 515.58 g/mol. Its IUPAC name is 7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810429
• Molecular Formula: C31H30FNO5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: 7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H30FNO5/c1-3-4-5-6-17-37-24-14-9-21(10-15-24)28-27-29(34)25-18-22(32)11-16-26(25)38-30(27)31(35)33(28)19-20-7-12-23(36-2)13-8-20/h7-16,18,28H,3-6,17,19H2,1-2H3
• InChIKey: GFPFCJBOHDCBPT-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 7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810429) is 7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1.

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

The InChIKey is GFPFCJBOHDCBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO5/c1-3-4-5-6-17-37-24-14-9-21(10-15-24)28-27-29(34)25-18-22(32)11-16-26(25)38-30(27)31(35)33(28)19-20-7-12-23(36-2)13-8-20/h7-16,18,28H,3-6,17,19H2,1-2H3.

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

7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-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 7-fluoro-1-(4-hexoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).