[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate

C24H19NO3 — CID 1241353

IUPAC[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate
SMILESCOc1ccc([C@H](OC(=O)c2ccccc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C24H19NO3/c1-27-20-13-11-18(12-14-20)23(28-24(26)19-8-3-2-4-9-19)22-21-10-6-5-7-17(21)15-16-25-22/h2-16,23H,1H3/t23-/m0/s1
InChIKeyUQPKQCHBJQETBS-QHCPKHFHSA-N
MW369.42 g/mol
LogP5.19
Rot. Bonds5

About [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate

[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate (PubChem CID 1241353) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate.

Molecular Properties

Compound Name[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate
PubChem CID1241353
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Name[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate
SMILESCOc1ccc([C@H](OC(=O)c2ccccc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C24H19NO3/c1-27-20-13-11-18(12-14-20)23(28-24(26)19-8-3-2-4-9-19)22-21-10-6-5-7-17(21)15-16-25-22/h2-16,23H,1H3/t23-/m0/s1
InChIKeyUQPKQCHBJQETBS-QHCPKHFHSA-N
XLogP5.19
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate?
The IUPAC name of [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate (CID 1241353) is [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate.
What is the SMILES notation for [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate?
The canonical SMILES for [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate is COc1ccc([C@H](OC(=O)c2ccccc2)c2nccc3ccccc23)cc1.
What is the InChIKey of [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate?
The InChIKey is UQPKQCHBJQETBS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19NO3/c1-27-20-13-11-18(12-14-20)23(28-24(26)19-8-3-2-4-9-19)22-21-10-6-5-7-17(21)15-16-25-22/h2-16,23H,1H3/t23-/m0/s1.
What are the key properties of [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate?
[(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate has a molecular weight of 369.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-isoquinolin-1-yl-(4-methoxyphenyl)methyl] benzoate is sourced from PubChem (CID 1241353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).