3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one

C24H20N2O4 — CID 135875609

IUPAC3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one
SMILESCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(-c4ccccc4)cc23)cc1O
InChIInChI=1S/C24H20N2O4/c1-30-22-10-7-15(11-21(22)27)13-25-14-20-19-12-17(16-5-3-2-4-6-16)8-9-18(19)23(28)26-24(20)29/h2-12,14,27H,13H2,1H3,(H2,26,28,29)/b25-14+
InChIKeyLQWKVQZSAQIGDF-AFUMVMLFSA-N
MW400.43 g/mol
LogP4.23
Rot. Bonds5

About 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one

3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one (PubChem CID 135875609) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one
PubChem CID135875609
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one
SMILESCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(-c4ccccc4)cc23)cc1O
InChIInChI=1S/C24H20N2O4/c1-30-22-10-7-15(11-21(22)27)13-25-14-20-19-12-17(16-5-3-2-4-6-16)8-9-18(19)23(28)26-24(20)29/h2-12,14,27H,13H2,1H3,(H2,26,28,29)/b25-14+
InChIKeyLQWKVQZSAQIGDF-AFUMVMLFSA-N
XLogP4.23
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one (CID 135875609) is 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one is COc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccc(-c4ccccc4)cc23)cc1O.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one?
The InChIKey is LQWKVQZSAQIGDF-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-30-22-10-7-15(11-21(22)27)13-25-14-20-19-12-17(16-5-3-2-4-6-16)8-9-18(19)23(28)26-24(20)29/h2-12,14,27H,13H2,1H3,(H2,26,28,29)/b25-14+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one has a molecular weight of 400.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-6-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 135875609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).