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

C25H23Cl2NO3 — CID 122185911

IUPAC2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C(=O)C2
InChIInChI=1S/C25H23Cl2NO3/c1-3-30-22-12-17-13-24(29)28(20-7-5-6-19(27)14-20)25(16-8-10-18(26)11-9-16)21(17)15-23(22)31-4-2/h5-12,14-15,25H,3-4,13H2,1-2H3
InChIKeyPGHVJGQHNOFETL-UHFFFAOYSA-N
MW456.37 g/mol
LogP6.47
Rot. Bonds6

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

2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 122185911) has the molecular formula C25H23Cl2NO3 and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
PubChem CID122185911
Molecular FormulaC25H23Cl2NO3
Molecular Weight456.37 g/mol
Exact Mass455.11
IUPAC Name2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C(=O)C2
InChIInChI=1S/C25H23Cl2NO3/c1-3-30-22-12-17-13-24(29)28(20-7-5-6-19(27)14-20)25(16-8-10-18(26)11-9-16)21(17)15-23(22)31-4-2/h5-12,14-15,25H,3-4,13H2,1-2H3
InChIKeyPGHVJGQHNOFETL-UHFFFAOYSA-N
XLogP6.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one (CID 122185911) is 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cccc(Cl)c1)C(=O)C2.
What is the InChIKey of 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is PGHVJGQHNOFETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO3/c1-3-30-22-12-17-13-24(29)28(20-7-5-6-19(27)14-20)25(16-8-10-18(26)11-9-16)21(17)15-23(22)31-4-2/h5-12,14-15,25H,3-4,13H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one?
2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 456.37 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 122185911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).