2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide

C25H29ClN2O3 — CID 22344025

About 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide

2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide (PubChem CID 22344025) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide
• PubChem CID: 22344025
• Molecular Formula: C25H29ClN2O3
• Molecular Weight: 440.97 g/mol
• Exact Mass: 440.19
• IUPAC Name: 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide
• SMILES: CCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCl)c1)=NC(C)(C)C2
• InChI: InChI=1S/C25H29ClN2O3/c1-6-30-19-11-16-12-24(2,3)28-22(21(16)18-13-25(4,5)31-23(18)19)15-8-7-9-17(10-15)27-20(29)14-26/h7-11H,6,12-14H2,1-5H3,(H,27,29)
• InChIKey: RONSYCFRKZKWIV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.97
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide?

The IUPAC name of 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide (CID 22344025) is 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide is CCOc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCl)c1)=NC(C)(C)C2.

What is the InChIKey of 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide?

The InChIKey is RONSYCFRKZKWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-6-30-19-11-16-12-24(2,3)28-22(21(16)18-13-25(4,5)31-23(18)19)15-8-7-9-17(10-15)27-20(29)14-26/h7-11H,6,12-14H2,1-5H3,(H,27,29).

What are the key properties of 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide?

2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide has a molecular weight of 440.97 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)phenyl]acetamide is sourced from PubChem (CID 22344025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).