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

C26H26ClNO4 — CID 58437639

IUPAC1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one
SMILESCCCOc1cc2c(cc1OC)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClNO4/c1-4-13-32-24-16-22-18(14-23(24)31-3)15-25(29)28(20-9-11-21(30-2)12-10-20)26(22)17-5-7-19(27)8-6-17/h5-12,14,16,26H,4,13,15H2,1-3H3
InChIKeyNOYJBYLOPGFUMF-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.82
Rot. Bonds7

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

1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437639) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437639
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one
SMILESCCCOc1cc2c(cc1OC)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClNO4/c1-4-13-32-24-16-22-18(14-23(24)31-3)15-25(29)28(20-9-11-21(30-2)12-10-20)26(22)17-5-7-19(27)8-6-17/h5-12,14,16,26H,4,13,15H2,1-3H3
InChIKeyNOYJBYLOPGFUMF-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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one (CID 58437639) is 1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one is CCCOc1cc2c(cc1OC)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is NOYJBYLOPGFUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-4-13-32-24-16-22-18(14-23(24)31-3)15-25(29)28(20-9-11-21(30-2)12-10-20)26(22)17-5-7-19(27)8-6-17/h5-12,14,16,26H,4,13,15H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-7-propoxy-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-methoxy-2-(4-methoxyphenyl)-7-propoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).