2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H40N2O5 — CID 4702792

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

2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4702792) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4702792
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)ccc1OCCC(C)C
• InChI: InChI=1S/C31H40N2O5/c1-6-32(7-2)17-11-18-33-28(22-14-15-25(26(20-22)36-8-3)37-19-16-21(4)5)27-29(34)23-12-9-10-13-24(23)38-30(27)31(33)35/h9-10,12-15,20-21,28H,6-8,11,16-19H2,1-5H3
• InChIKey: LYTGVYNTXYBBIH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 72.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4702792) is 2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)ccc1OCCC(C)C.

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

The InChIKey is LYTGVYNTXYBBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-6-32(7-2)17-11-18-33-28(22-14-15-25(26(20-22)36-8-3)37-19-16-21(4)5)27-29(34)23-12-9-10-13-24(23)38-30(27)31(33)35/h9-10,12-15,20-21,28H,6-8,11,16-19H2,1-5H3.

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

2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 520.67 g/mol, XLogP of 5.89, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diethylamino)propyl]-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4702792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).