methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H29NO4 — CID 59369201

About methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 59369201) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 59369201
• Molecular Formula: C28H29NO4
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.21
• IUPAC Name: methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OCc3cccc4c3N(Cc3ccccc3)CCC4)ccc21
• InChI: InChI=1S/C28H29NO4/c1-31-27(30)15-23-19-33-26-16-24(12-13-25(23)26)32-18-22-10-5-9-21-11-6-14-29(28(21)22)17-20-7-3-2-4-8-20/h2-5,7-10,12-13,16,23H,6,11,14-15,17-19H2,1H3
• InChIKey: NPDAGRBJXCCQGZ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 59369201) is methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OCc3cccc4c3N(Cc3ccccc3)CCC4)ccc21.

What is the InChIKey of methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is NPDAGRBJXCCQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-31-27(30)15-23-19-33-26-16-24(12-13-25(23)26)32-18-22-10-5-9-21-11-6-14-29(28(21)22)17-20-7-3-2-4-8-20/h2-5,7-10,12-13,16,23H,6,11,14-15,17-19H2,1H3.

What are the key properties of methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 443.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[(1-benzyl-3,4-dihydro-2H-quinolin-8-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 59369201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).