1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

C26H26ClNO4 — CID 5037958

IUPAC1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2
InChIInChI=1S/C26H26ClNO4/c1-4-31-23-14-18-15-25(29)28(20-10-12-21(30-3)13-11-20)26(17-6-8-19(27)9-7-17)22(18)16-24(23)32-5-2/h6-14,16,26H,4-5,15H2,1-3H3
InChIKeyICXBLIHPEQODQG-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.82
Rot. Bonds7

About 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 5037958) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID5037958
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2
InChIInChI=1S/C26H26ClNO4/c1-4-31-23-14-18-15-25(29)28(20-10-12-21(30-3)13-11-20)26(17-6-8-19(27)9-7-17)22(18)16-24(23)32-5-2/h6-14,16,26H,4-5,15H2,1-3H3
InChIKeyICXBLIHPEQODQG-UHFFFAOYSA-N
XLogP5.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (CID 5037958) is 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is ICXBLIHPEQODQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-4-31-23-14-18-15-25(29)28(20-10-12-21(30-3)13-11-20)26(17-6-8-19(27)9-7-17)22(18)16-24(23)32-5-2/h6-14,16,26H,4-5,15H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 451.95 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 5037958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).