methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate

C31H34N2O4 — CID 23076796

About methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate

methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate (PubChem CID 23076796) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate.

Molecular Properties

• Compound Name: methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
• PubChem CID: 23076796
• Molecular Formula: C31H34N2O4
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.25
• IUPAC Name: methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate
• SMILES: CCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccc(C(=O)OC)c(Nc3ccccc3)c1)=NC(C)(C)C2
• InChI: InChI=1S/C31H34N2O4/c1-7-36-25-16-20-17-30(2,3)33-27(26(20)23-18-31(4,5)37-28(23)25)19-13-14-22(29(34)35-6)24(15-19)32-21-11-9-8-10-12-21/h8-16,32H,7,17-18H2,1-6H3
• InChIKey: AGCVSTWOCABPGY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?

The IUPAC name of methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate (CID 23076796) is methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate.

What is the SMILES notation for methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?

The canonical SMILES for methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate is CCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccc(C(=O)OC)c(Nc3ccccc3)c1)=NC(C)(C)C2.

What is the InChIKey of methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?

The InChIKey is AGCVSTWOCABPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-7-36-25-16-20-17-30(2,3)33-27(26(20)23-18-31(4,5)37-28(23)25)19-13-14-22(29(34)35-6)24(15-19)32-21-11-9-8-10-12-21/h8-16,32H,7,17-18H2,1-6H3.

What are the key properties of methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate?

methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate has a molecular weight of 498.62 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-anilino-4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)benzoate is sourced from PubChem (CID 23076796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).