[4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate

C25H21NO4 — CID 23077382

IUPAC[4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate
SMILESCOc1ncc(-c2cccc(CCO)c2)c2c(OC(=O)c3ccccc3)cccc12
InChIInChI=1S/C25H21NO4/c1-29-24-20-11-6-12-22(30-25(28)18-8-3-2-4-9-18)23(20)21(16-26-24)19-10-5-7-17(15-19)13-14-27/h2-12,15-16,27H,13-14H2,1H3
InChIKeyZFDFZYNOHWIWMJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.66
Rot. Bonds6

About [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate

[4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate (PubChem CID 23077382) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate.

Molecular Properties

Compound Name[4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate
PubChem CID23077382
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name[4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate
SMILESCOc1ncc(-c2cccc(CCO)c2)c2c(OC(=O)c3ccccc3)cccc12
InChIInChI=1S/C25H21NO4/c1-29-24-20-11-6-12-22(30-25(28)18-8-3-2-4-9-18)23(20)21(16-26-24)19-10-5-7-17(15-19)13-14-27/h2-12,15-16,27H,13-14H2,1H3
InChIKeyZFDFZYNOHWIWMJ-UHFFFAOYSA-N
XLogP4.66
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate?
The IUPAC name of [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate (CID 23077382) is [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate.
What is the SMILES notation for [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate?
The canonical SMILES for [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate is COc1ncc(-c2cccc(CCO)c2)c2c(OC(=O)c3ccccc3)cccc12.
What is the InChIKey of [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate?
The InChIKey is ZFDFZYNOHWIWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-29-24-20-11-6-12-22(30-25(28)18-8-3-2-4-9-18)23(20)21(16-26-24)19-10-5-7-17(15-19)13-14-27/h2-12,15-16,27H,13-14H2,1H3.
What are the key properties of [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate?
[4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate has a molecular weight of 399.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-hydroxyethyl)phenyl]-1-methoxyisoquinolin-5-yl] benzoate is sourced from PubChem (CID 23077382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).