1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

C26H29NO5 — CID 19130661

About 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19130661) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 19130661
• Molecular Formula: C26H29NO5
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.20
• IUPAC Name: 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc(C2NC(=O)c3oc4ccc(CC)cc4c(=O)c32)ccc1OCCC(C)C
• InChI: InChI=1S/C26H29NO5/c1-5-16-7-9-19-18(13-16)24(28)22-23(27-26(29)25(22)32-19)17-8-10-20(21(14-17)30-6-2)31-12-11-15(3)4/h7-10,13-15,23H,5-6,11-12H2,1-4H3,(H,27,29)
• InChIKey: TZMILLUGDXBESC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (CID 19130661) is 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2NC(=O)c3oc4ccc(CC)cc4c(=O)c32)ccc1OCCC(C)C.

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

The InChIKey is TZMILLUGDXBESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-5-16-7-9-19-18(13-16)24(28)22-23(27-26(29)25(22)32-19)17-8-10-20(21(14-17)30-6-2)31-12-11-15(3)4/h7-10,13-15,23H,5-6,11-12H2,1-4H3,(H,27,29).

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

1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 435.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 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-ethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19130661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).