[isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate

C24H19NO2 — CID 3710779

IUPAC[isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C24H19NO2/c1-17-11-13-20(14-12-17)24(26)27-23(19-8-3-2-4-9-19)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3
InChIKeyFNFNBTULDTWBIW-UHFFFAOYSA-N
MW353.42 g/mol
LogP5.49
Rot. Bonds4

About [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate

[isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate (PubChem CID 3710779) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate.

Molecular Properties

Compound Name[isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate
PubChem CID3710779
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name[isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc1
InChIInChI=1S/C24H19NO2/c1-17-11-13-20(14-12-17)24(26)27-23(19-8-3-2-4-9-19)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3
InChIKeyFNFNBTULDTWBIW-UHFFFAOYSA-N
XLogP5.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate?
The IUPAC name of [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate (CID 3710779) is [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate.
What is the SMILES notation for [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate?
The canonical SMILES for [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate is Cc1ccc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc1.
What is the InChIKey of [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate?
The InChIKey is FNFNBTULDTWBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2/c1-17-11-13-20(14-12-17)24(26)27-23(19-8-3-2-4-9-19)22-21-10-6-5-7-18(21)15-16-25-22/h2-16,23H,1H3.
What are the key properties of [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate?
[isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate has a molecular weight of 353.42 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-1-yl(phenyl)methyl] 4-methylbenzoate is sourced from PubChem (CID 3710779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).