(4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate

C21H21NO4 — CID 53092828

IUPAC(4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1ccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H21NO4/c1-14(2)12-22-13-19(17-6-4-5-7-18(17)20(22)23)21(24)26-16-10-8-15(25-3)9-11-16/h4-11,13-14H,12H2,1-3H3
InChIKeyHVMDCOBIQFZNFD-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.89
Rot. Bonds5

About (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate

(4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092828) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID53092828
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1ccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H21NO4/c1-14(2)12-22-13-19(17-6-4-5-7-18(17)20(22)23)21(24)26-16-10-8-15(25-3)9-11-16/h4-11,13-14H,12H2,1-3H3
InChIKeyHVMDCOBIQFZNFD-UHFFFAOYSA-N
XLogP3.89
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.89
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-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate (CID 53092828) is (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate is COc1ccc(OC(=O)c2cn(CC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is HVMDCOBIQFZNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14(2)12-22-13-19(17-6-4-5-7-18(17)20(22)23)21(24)26-16-10-8-15(25-3)9-11-16/h4-11,13-14H,12H2,1-3H3.
What are the key properties of (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate?
(4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).