1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

C26H27NO5 — CID 2871508

IUPAC1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27NO5/c1-5-32-21-10-6-17(7-11-21)26-22-16-24(31-4)23(30-3)14-18(22)15-25(28)27(26)19-8-12-20(29-2)13-9-19/h6-14,16,26H,5,15H2,1-4H3
InChIKeyLRIADFAHJSIJAO-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.79
Rot. Bonds7

About 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 2871508) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID2871508
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H27NO5/c1-5-32-21-10-6-17(7-11-21)26-22-16-24(31-4)23(30-3)14-18(22)15-25(28)27(26)19-8-12-20(29-2)13-9-19/h6-14,16,26H,5,15H2,1-4H3
InChIKeyLRIADFAHJSIJAO-UHFFFAOYSA-N
XLogP4.79
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (CID 2871508) is 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is LRIADFAHJSIJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-5-32-21-10-6-17(7-11-21)26-22-16-24(31-4)23(30-3)14-18(22)15-25(28)27(26)19-8-12-20(29-2)13-9-19/h6-14,16,26H,5,15H2,1-4H3.
What are the key properties of 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 433.50 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 2871508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).