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

C25H17ClN2O4 — CID 72737191

IUPAC2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C25H17ClN2O4/c26-18-9-11-19(12-10-18)28-25(32)16-7-5-15(6-8-16)24(31)23-21-4-2-1-3-20(21)17(14-27-23)13-22(29)30/h1-12,14H,13H2,(H,28,32)(H,29,30)
InChIKeyDQKKTKWQDFYPBA-UHFFFAOYSA-N
MW444.87 g/mol
LogP5.00
Rot. Bonds6

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

2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 72737191) has the molecular formula C25H17ClN2O4 and a molecular weight of 444.87 g/mol. Its IUPAC name is 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID72737191
Molecular FormulaC25H17ClN2O4
Molecular Weight444.87 g/mol
Exact Mass444.09
IUPAC Name2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C25H17ClN2O4/c26-18-9-11-19(12-10-18)28-25(32)16-7-5-15(6-8-16)24(31)23-21-4-2-1-3-20(21)17(14-27-23)13-22(29)30/h1-12,14H,13H2,(H,28,32)(H,29,30)
InChIKeyDQKKTKWQDFYPBA-UHFFFAOYSA-N
XLogP5.00
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid (CID 72737191) is 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is DQKKTKWQDFYPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4/c26-18-9-11-19(12-10-18)28-25(32)16-7-5-15(6-8-16)24(31)23-21-4-2-1-3-20(21)17(14-27-23)13-22(29)30/h1-12,14H,13H2,(H,28,32)(H,29,30).
What are the key properties of 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 444.87 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(4-chlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 72737191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).