4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide

C23H18N2O4 — CID 118732928

IUPAC4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIInChI=1S/C23H18N2O4/c24-22(27)18-8-6-17(7-9-18)16-4-1-14(2-5-16)11-15-3-10-20-19(12-15)13-21(26)25(29)23(20)28/h1-10,12,29H,11,13H2,(H2,24,27)
InChIKeyZQLRXYMHSMKQGV-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.96
Rot. Bonds4

About 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide

4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide (PubChem CID 118732928) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide
PubChem CID118732928
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIInChI=1S/C23H18N2O4/c24-22(27)18-8-6-17(7-9-18)16-4-1-14(2-5-16)11-15-3-10-20-19(12-15)13-21(26)25(29)23(20)28/h1-10,12,29H,11,13H2,(H2,24,27)
InChIKeyZQLRXYMHSMKQGV-UHFFFAOYSA-N
XLogP2.96
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide (CID 118732928) is 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide is NC(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1.
What is the InChIKey of 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide?
The InChIKey is ZQLRXYMHSMKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c24-22(27)18-8-6-17(7-9-18)16-4-1-14(2-5-16)11-15-3-10-20-19(12-15)13-21(26)25(29)23(20)28/h1-10,12,29H,11,13H2,(H2,24,27).
What are the key properties of 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide?
4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide has a molecular weight of 386.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 118732928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).