2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid

C27H21ClN2O4 — CID 56653781

IUPAC2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C27H21ClN2O4/c28-21-11-5-17(6-12-21)13-14-29-27(34)19-9-7-18(8-10-19)26(33)25-23-4-2-1-3-22(23)20(16-30-25)15-24(31)32/h1-12,16H,13-15H2,(H,29,34)(H,31,32)
InChIKeyZCXGBZBYJLTJPG-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.72
Rot. Bonds8

About 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 56653781) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID56653781
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C27H21ClN2O4/c28-21-11-5-17(6-12-21)13-14-29-27(34)19-9-7-18(8-10-19)26(33)25-23-4-2-1-3-22(23)20(16-30-25)15-24(31)32/h1-12,16H,13-15H2,(H,29,34)(H,31,32)
InChIKeyZCXGBZBYJLTJPG-UHFFFAOYSA-N
XLogP4.72
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid (CID 56653781) is 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is ZCXGBZBYJLTJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c28-21-11-5-17(6-12-21)13-14-29-27(34)19-9-7-18(8-10-19)26(33)25-23-4-2-1-3-22(23)20(16-30-25)15-24(31)32/h1-12,16H,13-15H2,(H,29,34)(H,31,32).
What are the key properties of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 472.93 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 56653781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).