2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid

C26H21NO3 — CID 67007620

IUPAC2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C26H21NO3/c1-17(26(29)30)23-16-27-24(22-10-6-5-9-21(22)23)25(28)20-13-11-19(12-14-20)15-18-7-3-2-4-8-18/h2-14,16-17H,15H2,1H3,(H,29,30)
InChIKeySPPRJXXXKIMEOG-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.24
Rot. Bonds6

About 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid

2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid (PubChem CID 67007620) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid
PubChem CID67007620
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C26H21NO3/c1-17(26(29)30)23-16-27-24(22-10-6-5-9-21(22)23)25(28)20-13-11-19(12-14-20)15-18-7-3-2-4-8-18/h2-14,16-17H,15H2,1H3,(H,29,30)
InChIKeySPPRJXXXKIMEOG-UHFFFAOYSA-N
XLogP5.24
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid?
The IUPAC name of 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid (CID 67007620) is 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid is CC(C(=O)O)c1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid?
The InChIKey is SPPRJXXXKIMEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-17(26(29)30)23-16-27-24(22-10-6-5-9-21(22)23)25(28)20-13-11-19(12-14-20)15-18-7-3-2-4-8-18/h2-14,16-17H,15H2,1H3,(H,29,30).
What are the key properties of 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid?
2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid has a molecular weight of 395.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]propanoic acid is sourced from PubChem (CID 67007620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).