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

C31H29ClFNO5 — CID 18810420

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

2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810420) has the molecular formula C31H29ClFNO5 and a molecular weight of 550.03 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18810420
• Molecular Formula: C31H29ClFNO5
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OCC
• InChI: InChI=1S/C31H29ClFNO5/c1-3-5-8-15-38-25-13-11-19(16-26(25)37-4-2)28-27-29(35)22-17-21(33)12-14-24(22)39-30(27)31(36)34(28)18-20-9-6-7-10-23(20)32/h6-7,9-14,16-17,28H,3-5,8,15,18H2,1-2H3
• InChIKey: GQBOOTGOAVFJFK-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	7.30
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-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810420) is 2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc1OCC.

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

The InChIKey is GQBOOTGOAVFJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFNO5/c1-3-5-8-15-38-25-13-11-19(16-26(25)37-4-2)28-27-29(35)22-17-21(33)12-14-24(22)39-30(27)31(36)34(28)18-20-9-6-7-10-23(20)32/h6-7,9-14,16-17,28H,3-5,8,15,18H2,1-2H3.

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

2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 550.03 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).