1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H28F3NO5 — CID 18858137

About 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18858137) has the molecular formula C31H28F3NO5 and a molecular weight of 551.56 g/mol. Its IUPAC name is 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18858137
• Molecular Formula: C31H28F3NO5
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.19
• IUPAC Name: 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OCC
• InChI: InChI=1S/C31H28F3NO5/c1-4-6-14-39-24-13-11-19(16-25(24)38-5-2)27-26-28(36)22-15-18(3)10-12-23(22)40-29(26)30(37)35(27)21-9-7-8-20(17-21)31(32,33)34/h7-13,15-17,27H,4-6,14H2,1-3H3
• InChIKey: VDPPRROSVIRPNF-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	7.45
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 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18858137) is 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OCC.

What is the InChIKey of 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is VDPPRROSVIRPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO5/c1-4-6-14-39-24-13-11-19(16-25(24)38-5-2)27-26-28(36)22-15-18(3)10-12-23(22)40-29(26)30(37)35(27)21-9-7-8-20(17-21)31(32,33)34/h7-13,15-17,27H,4-6,14H2,1-3H3.

What are the key properties of 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 551.56 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxy-3-ethoxyphenyl)-7-methyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18858137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).