(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate

C25H20ClNO4 — CID 53092867

IUPAC(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2cn(-c3cccc(Cl)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20ClNO4/c1-2-14-30-19-10-12-20(13-11-19)31-25(29)23-16-27(18-7-5-6-17(26)15-18)24(28)22-9-4-3-8-21(22)23/h3-13,15-16H,2,14H2,1H3
InChIKeyLAWXJSHXEFIZIH-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.65
Rot. Bonds6

About (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate

(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092867) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID53092867
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCCCOc1ccc(OC(=O)c2cn(-c3cccc(Cl)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20ClNO4/c1-2-14-30-19-10-12-20(13-11-19)31-25(29)23-16-27(18-7-5-6-17(26)15-18)24(28)22-9-4-3-8-21(22)23/h3-13,15-16H,2,14H2,1H3
InChIKeyLAWXJSHXEFIZIH-UHFFFAOYSA-N
XLogP5.65
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate (CID 53092867) is (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate is CCCOc1ccc(OC(=O)c2cn(-c3cccc(Cl)c3)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is LAWXJSHXEFIZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-2-14-30-19-10-12-20(13-11-19)31-25(29)23-16-27(18-7-5-6-17(26)15-18)24(28)22-9-4-3-8-21(22)23/h3-13,15-16H,2,14H2,1H3.
What are the key properties of (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate?
(4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 433.89 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 2-(3-chlorophenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).