2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid

C26H22ClNO3 — CID 67008452

IUPAC2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(Cc2ccccc2OCc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C26H22ClNO3/c1-17(26(29)30)23-15-28-24(22-8-4-3-7-21(22)23)14-19-6-2-5-9-25(19)31-16-18-10-12-20(27)13-11-18/h2-13,15,17H,14,16H2,1H3,(H,29,30)
InChIKeyHBRWQPCWFVWTRV-UHFFFAOYSA-N
MW431.92 g/mol
LogP6.25
Rot. Bonds7

About 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid

2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid (PubChem CID 67008452) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid
PubChem CID67008452
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnc(Cc2ccccc2OCc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C26H22ClNO3/c1-17(26(29)30)23-15-28-24(22-8-4-3-7-21(22)23)14-19-6-2-5-9-25(19)31-16-18-10-12-20(27)13-11-18/h2-13,15,17H,14,16H2,1H3,(H,29,30)
InChIKeyHBRWQPCWFVWTRV-UHFFFAOYSA-N
XLogP6.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid?
The IUPAC name of 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid (CID 67008452) is 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid?
The canonical SMILES for 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid is CC(C(=O)O)c1cnc(Cc2ccccc2OCc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid?
The InChIKey is HBRWQPCWFVWTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-17(26(29)30)23-15-28-24(22-8-4-3-7-21(22)23)14-19-6-2-5-9-25(19)31-16-18-10-12-20(27)13-11-18/h2-13,15,17H,14,16H2,1H3,(H,29,30).
What are the key properties of 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid?
2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid has a molecular weight of 431.92 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid is sourced from PubChem (CID 67008452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).