2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one

C24H17ClN2O4 — CID 2339246

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(Cl)cc2)c(O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17ClN2O4/c25-16-6-8-17(9-7-16)26-12-20-18-3-1-2-4-19(18)23(28)27(24(20)29)13-15-5-10-21-22(11-15)31-14-30-21/h1-12,29H,13-14H2/b26-12+
InChIKeyIQRFXYXMDBYWHC-RPPGKUMJSA-N
MW432.86 g/mol
LogP4.89
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one

2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 2339246) has the molecular formula C24H17ClN2O4 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID2339246
Molecular FormulaC24H17ClN2O4
Molecular Weight432.86 g/mol
Exact Mass432.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(Cl)cc2)c(O)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H17ClN2O4/c25-16-6-8-17(9-7-16)26-12-20-18-3-1-2-4-19(18)23(28)27(24(20)29)13-15-5-10-21-22(11-15)31-14-30-21/h1-12,29H,13-14H2/b26-12+
InChIKeyIQRFXYXMDBYWHC-RPPGKUMJSA-N
XLogP4.89
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one (CID 2339246) is 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccc(Cl)cc2)c(O)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is IQRFXYXMDBYWHC-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H17ClN2O4/c25-16-6-8-17(9-7-16)26-12-20-18-3-1-2-4-19(18)23(28)27(24(20)29)13-15-5-10-21-22(11-15)31-14-30-21/h1-12,29H,13-14H2/b26-12+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one?
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 432.86 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2339246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).