2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C21H23NO4 — CID 53214393

IUPAC2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCC(C)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C21H23NO4/c1-4-13(2)22-19(14-9-11-15(26-3)12-10-14)18(21(24)25)16-7-5-6-8-17(16)20(22)23/h5-13,18-19H,4H2,1-3H3,(H,24,25)
InChIKeyRXFHEIFPGNOEKV-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.86
Rot. Bonds5

About 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 53214393) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID53214393
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCC(C)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C21H23NO4/c1-4-13(2)22-19(14-9-11-15(26-3)12-10-14)18(21(24)25)16-7-5-6-8-17(16)20(22)23/h5-13,18-19H,4H2,1-3H3,(H,24,25)
InChIKeyRXFHEIFPGNOEKV-UHFFFAOYSA-N
XLogP3.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 53214393) is 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCC(C)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(OC)cc1.
What is the InChIKey of 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is RXFHEIFPGNOEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-4-13(2)22-19(14-9-11-15(26-3)12-10-14)18(21(24)25)16-7-5-6-8-17(16)20(22)23/h5-13,18-19H,4H2,1-3H3,(H,24,25).
What are the key properties of 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 53214393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).