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

C25H19NO3 — CID 46701011

IUPAC2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H19NO3/c27-23(28)15-20-16-26-24(22-9-5-4-8-21(20)22)25(29)19-12-10-18(11-13-19)14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,27,28)
InChIKeyNBMRBKZUAVFYGO-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.68
Rot. Bonds6

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

2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid (PubChem CID 46701011) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid
PubChem CID46701011
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H19NO3/c27-23(28)15-20-16-26-24(22-9-5-4-8-21(20)22)25(29)19-12-10-18(11-13-19)14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,27,28)
InChIKeyNBMRBKZUAVFYGO-UHFFFAOYSA-N
XLogP4.68
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.68
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]acetic acid?
The IUPAC name of 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid (CID 46701011) is 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(Cc3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid?
The InChIKey is NBMRBKZUAVFYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3/c27-23(28)15-20-16-26-24(22-9-5-4-8-21(20)22)25(29)19-12-10-18(11-13-19)14-17-6-2-1-3-7-17/h1-13,16H,14-15H2,(H,27,28).
What are the key properties of 2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid?
2-[1-(4-benzylbenzoyl)isoquinolin-4-yl]acetic acid has a molecular weight of 381.43 g/mol, XLogP of 4.68, 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]acetic acid is sourced from PubChem (CID 46701011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).