methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate

C28H33NO4 — CID 86605080

About methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate

methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate (PubChem CID 86605080) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate
• PubChem CID: 86605080
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate
• SMILES: CCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccc(/C=C/C(=O)OC)c(C)c1)=NC(C)(C)C2
• InChI: InChI=1S/C28H33NO4/c1-8-32-22-14-20-15-27(3,4)29-25(24(20)21-16-28(5,6)33-26(21)22)19-10-9-18(17(2)13-19)11-12-23(30)31-7/h9-14H,8,15-16H2,1-7H3/b12-11+
• InChIKey: NFQNTOMRKORTBC-VAWYXSNFSA-N
• XLogP: 5.47
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate (CID 86605080) is methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate.

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

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

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

The InChIKey is NFQNTOMRKORTBC-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H33NO4/c1-8-32-22-14-20-15-27(3,4)29-25(24(20)21-16-28(5,6)33-26(21)22)19-10-9-18(17(2)13-19)11-12-23(30)31-7/h9-14H,8,15-16H2,1-7H3/b12-11+.

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

methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate has a molecular weight of 447.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-methylphenyl]prop-2-enoate is sourced from PubChem (CID 86605080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).