2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid

C25H20N2O5 — CID 2341832

IUPAC2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3ccccc3C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H20N2O5/c1-32-17-12-10-16(11-13-17)15-27-23(28)19-7-3-2-6-18(19)21(24(27)29)14-26-22-9-5-4-8-20(22)25(30)31/h2-14,29H,15H2,1H3,(H,30,31)/b26-14+
InChIKeyHNGQBNQHSMWGGG-VULFUBBASA-N
MW428.44 g/mol
LogP4.21
Rot. Bonds6

About 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid

2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid (PubChem CID 2341832) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid
PubChem CID2341832
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3ccccc3C(=O)O)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H20N2O5/c1-32-17-12-10-16(11-13-17)15-27-23(28)19-7-3-2-6-18(19)21(24(27)29)14-26-22-9-5-4-8-20(22)25(30)31/h2-14,29H,15H2,1H3,(H,30,31)/b26-14+
InChIKeyHNGQBNQHSMWGGG-VULFUBBASA-N
XLogP4.21
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid with MolForge

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Related Compounds

4-[[6-[3-(4-Methoxyphenyl)prop-1-ynyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10310082
p-Methoxybenzylideneanthranilic acid
CID 101290
2-[3-(4-Methoxyphenyl)-N-methylprop-2-enamido]benzoic acid
CID 2348079
(4E)-4-(anilinomethylidene)-2-(4-methoxyphenyl)isoquinoline-1,3-dione
CID 1364704
(4Z)-4-[(4-methoxyanilino)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2341798
3-Hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 4085524
(4E)-4-[[4-[ethyl(propan-2-yl)amino]anilino]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 4840463
CID 24747655
CID 24747655
2-[2-[3-Hydroxy-2-(4-methoxyphenyl)-3-indolyl]ethyl]isoindole-1,3-dione
CID 45281000
2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic Acid
CID 2316984
3-[2-(4-Hydroxyphenyl)ethyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 8071229
4-[(4-Methoxyanilino)methylidene]-2-(4-methoxyphenyl)isoquinoline-1,3-dione
CID 2866203

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid (CID 2341832) is 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid is COc1ccc(Cn2c(O)c(/C=N/c3ccccc3C(=O)O)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid?
The InChIKey is HNGQBNQHSMWGGG-VULFUBBASA-N. The full InChI is InChI=1S/C25H20N2O5/c1-32-17-12-10-16(11-13-17)15-27-23(28)19-7-3-2-6-18(19)21(24(27)29)14-26-22-9-5-4-8-20(22)25(30)31/h2-14,29H,15H2,1H3,(H,30,31)/b26-14+.
What are the key properties of 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid?
2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 2341832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).