[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone

C28H31NO4 — CID 23798323

About [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone

[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone (PubChem CID 23798323) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone.

Molecular Properties

• Compound Name: [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
• PubChem CID: 23798323
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
• SMILES: CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C)c2)cc1
• InChI: InChI=1S/C28H31NO4/c1-5-20-9-11-23(12-10-20)33-18-25-24-17-27(32-4)26(31-3)16-21(24)13-14-29(25)28(30)22-8-6-7-19(2)15-22/h6-12,15-17,25H,5,13-14,18H2,1-4H3
• InChIKey: GQHROGYNWDNZLL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone?

The IUPAC name of [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone (CID 23798323) is [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone.

What is the SMILES notation for [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone?

The canonical SMILES for [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone is CCc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C)c2)cc1.

What is the InChIKey of [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone?

The InChIKey is GQHROGYNWDNZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-5-20-9-11-23(12-10-20)33-18-25-24-17-27(32-4)26(31-3)16-21(24)13-14-29(25)28(30)22-8-6-7-19(2)15-22/h6-12,15-17,25H,5,13-14,18H2,1-4H3.

What are the key properties of [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone?

[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone has a molecular weight of 445.56 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 23798323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).