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

C26H29NO6 — CID 27350301

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

(1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27350301) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 27350301
• Molecular Formula: C26H29NO6
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.20
• IUPAC Name: (1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C
• InChI: InChI=1S/C26H29NO6/c1-4-31-21-15-17(9-10-20(21)32-14-11-16(2)3)23-22-24(29)18-7-5-6-8-19(18)33-25(22)26(30)27(23)12-13-28/h5-10,15-16,23,28H,4,11-14H2,1-3H3/t23-/m1/s1
• InChIKey: ZSNXLXLJHLHOSF-HSZRJFAPSA-N
• XLogP: 4.15
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27350301) is (1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C.

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

The InChIKey is ZSNXLXLJHLHOSF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29NO6/c1-4-31-21-15-17(9-10-20(21)32-14-11-16(2)3)23-22-24(29)18-7-5-6-8-19(18)33-25(22)26(30)27(23)12-13-28/h5-10,15-16,23,28H,4,11-14H2,1-3H3/t23-/m1/s1.

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

(1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27350301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).