2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C25H23NO4 — CID 22334809

IUPAC2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H23NO4/c1-2-30-19-14-12-18(13-15-19)23-22(25(28)29)20-10-6-7-11-21(20)24(27)26(23)16-17-8-4-3-5-9-17/h3-15,22-23H,2,16H2,1H3,(H,28,29)
InChIKeyYJFQLOGTNHPUDR-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.65
Rot. Bonds6

About 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 22334809) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID22334809
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C25H23NO4/c1-2-30-19-14-12-18(13-15-19)23-22(25(28)29)20-10-6-7-11-21(20)24(27)26(23)16-17-8-4-3-5-9-17/h3-15,22-23H,2,16H2,1H3,(H,28,29)
InChIKeyYJFQLOGTNHPUDR-UHFFFAOYSA-N
XLogP4.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 22334809) is 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCOc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is YJFQLOGTNHPUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-2-30-19-14-12-18(13-15-19)23-22(25(28)29)20-10-6-7-11-21(20)24(27)26(23)16-17-8-4-3-5-9-17/h3-15,22-23H,2,16H2,1H3,(H,28,29).
What are the key properties of 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 22334809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).