4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione

C24H19N3O3 — CID 169092838

IUPAC4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione
SMILESCc1ccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)C(=O)c3ccccc32)c(O)c1
InChIInChI=1S/C24H19N3O3/c1-14-11-12-17(20(28)13-14)24(22-25-18-9-5-6-10-19(18)26-22)16-8-4-3-7-15(16)21(29)27(2)23(24)30/h3-13,28H,1-2H3,(H,25,26)
InChIKeyRQGRQIQGGGCDPK-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.52
Rot. Bonds2

About 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione

4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione (PubChem CID 169092838) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione
PubChem CID169092838
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione
SMILESCc1ccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)C(=O)c3ccccc32)c(O)c1
InChIInChI=1S/C24H19N3O3/c1-14-11-12-17(20(28)13-14)24(22-25-18-9-5-6-10-19(18)26-22)16-8-4-3-7-15(16)21(29)27(2)23(24)30/h3-13,28H,1-2H3,(H,25,26)
InChIKeyRQGRQIQGGGCDPK-UHFFFAOYSA-N
XLogP3.52
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-benzimidazol-2-yl)-3-(3-chloro-2-hydroxyphenyl)-1-methylindol-2-one
CID 169092841
3-(1H-benzimidazol-2-yl)-3-(2-fluoro-6-hydroxyphenyl)-1-methylindol-2-one
CID 169092859
3-(2-hydroxy-4-methylphenyl)-3-(4-hydroxy-2-methylphenyl)-1H-indol-2-one
CID 165341869
2-(2,4-dimethylphenyl)-1H-benzimidazole
CID 17010591
2,4-dimethyl-N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]benzamide
CID 100766377
2-(1H-benzimidazol-2-yl)-4-[(4-methylphenyl)diazenyl]phenol
CID 136742410
[6-[2-(2,5-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67161180
N-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]methanesulfonamide
CID 6463853
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
3-hydroxy-2-(6-methyl-1H-benzimidazol-2-yl)inden-1-one
CID 4177839
N-(1H-benzimidazol-2-yl)-2,5-dimethylbenzamide
CID 2082902
3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1H-quinoxalin-2-one
CID 135623432

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione (CID 169092838) is 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione is Cc1ccc(C2(c3nc4ccccc4[nH]3)C(=O)N(C)C(=O)c3ccccc32)c(O)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione?
The InChIKey is RQGRQIQGGGCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c1-14-11-12-17(20(28)13-14)24(22-25-18-9-5-6-10-19(18)26-22)16-8-4-3-7-15(16)21(29)27(2)23(24)30/h3-13,28H,1-2H3,(H,25,26).
What are the key properties of 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione?
4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione has a molecular weight of 397.43 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-4-(2-hydroxy-4-methylphenyl)-2-methylisoquinoline-1,3-dione is sourced from PubChem (CID 169092838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).