(3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate

C24H19NO3 — CID 25058403

IUPAC(3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2c(-c3ccccc3)ncc3ccccc23)cc1
InChIInChI=1S/C24H19NO3/c1-27-20-13-11-18(12-14-20)24(26)28-16-22-21-10-6-5-9-19(21)15-25-23(22)17-7-3-2-4-8-17/h2-15H,16H2,1H3
InChIKeyHVNYKTMXEJCNLF-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.27
Rot. Bonds5

About (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate

(3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate (PubChem CID 25058403) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate.

Molecular Properties

Compound Name(3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate
PubChem CID25058403
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Name(3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2c(-c3ccccc3)ncc3ccccc23)cc1
InChIInChI=1S/C24H19NO3/c1-27-20-13-11-18(12-14-20)24(26)28-16-22-21-10-6-5-9-19(21)15-25-23(22)17-7-3-2-4-8-17/h2-15H,16H2,1H3
InChIKeyHVNYKTMXEJCNLF-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate?
The IUPAC name of (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate (CID 25058403) is (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate.
What is the SMILES notation for (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate?
The canonical SMILES for (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate is COc1ccc(C(=O)OCc2c(-c3ccccc3)ncc3ccccc23)cc1.
What is the InChIKey of (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate?
The InChIKey is HVNYKTMXEJCNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3/c1-27-20-13-11-18(12-14-20)24(26)28-16-22-21-10-6-5-9-19(21)15-25-23(22)17-7-3-2-4-8-17/h2-15H,16H2,1H3.
What are the key properties of (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate?
(3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate has a molecular weight of 369.42 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylisoquinolin-4-yl)methyl 4-methoxybenzoate is sourced from PubChem (CID 25058403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).