1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H27F2NO5 — CID 18856179

About 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18856179) has the molecular formula C30H27F2NO5 and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18856179
• Molecular Formula: C30H27F2NO5
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.19
• IUPAC Name: 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(F)cc2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H27F2NO5/c1-4-36-25-15-18(5-11-24(25)37-14-13-17(2)3)27-26-28(34)22-16-20(32)8-12-23(22)38-29(26)30(35)33(27)21-9-6-19(31)7-10-21/h5-12,15-17,27H,4,13-14H2,1-3H3
• InChIKey: NUIOICSGQZOXBF-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18856179) is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(F)cc2)ccc1OCCC(C)C.

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

The InChIKey is NUIOICSGQZOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO5/c1-4-36-25-15-18(5-11-24(25)37-14-13-17(2)3)27-26-28(34)22-16-20(32)8-12-23(22)38-29(26)30(35)33(27)21-9-6-19(31)7-10-21/h5-12,15-17,27H,4,13-14H2,1-3H3.

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

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 519.54 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-fluoro-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18856179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).