1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H26F3NO4 — CID 18856975

About 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18856975) has the molecular formula C30H26F3NO4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18856975
• Molecular Formula: C30H26F3NO4
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C30H26F3NO4/c1-4-5-12-37-22-11-6-8-19(15-22)26-25-27(35)23-13-17(2)18(3)14-24(23)38-28(25)29(36)34(26)21-10-7-9-20(16-21)30(31,32)33/h6-11,13-16,26H,4-5,12H2,1-3H3
• InChIKey: AZQZVRHIZIAFQT-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 59.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18856975) is 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is AZQZVRHIZIAFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4/c1-4-5-12-37-22-11-6-8-19(15-22)26-25-27(35)23-13-17(2)18(3)14-24(23)38-28(25)29(36)34(26)21-10-7-9-20(16-21)30(31,32)33/h6-11,13-16,26H,4-5,12H2,1-3H3.

What are the key properties of 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 521.54 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18856975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).