5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione

C31H20N4O5 — CID 159168432

IUPAC5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc2[nH]c(-c3cc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)ccc3O)nc2c1
InChIInChI=1S/C31H20N4O5/c1-15-3-9-24-25(11-15)33-27(32-24)23-14-18(6-10-26(23)36)35-30(39)20-8-5-17(13-22(20)31(35)40)16-4-7-19-21(12-16)29(38)34(2)28(19)37/h3-14,36H,1-2H3,(H,32,33)
InChIKeyPJOOKIFTXCQJBZ-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.94
Rot. Bonds3

About 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione

5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione (PubChem CID 159168432) has the molecular formula C31H20N4O5 and a molecular weight of 528.52 g/mol. Its IUPAC name is 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione
PubChem CID159168432
Molecular FormulaC31H20N4O5
Molecular Weight528.52 g/mol
Exact Mass528.14
IUPAC Name5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc2[nH]c(-c3cc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)ccc3O)nc2c1
InChIInChI=1S/C31H20N4O5/c1-15-3-9-24-25(11-15)33-27(32-24)23-14-18(6-10-26(23)36)35-30(39)20-8-5-17(13-22(20)31(35)40)16-4-7-19-21(12-16)29(38)34(2)28(19)37/h3-14,36H,1-2H3,(H,32,33)
InChIKeyPJOOKIFTXCQJBZ-UHFFFAOYSA-N
XLogP4.94
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione (CID 159168432) is 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione is Cc1ccc2[nH]c(-c3cc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)ccc3O)nc2c1.
What is the InChIKey of 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione?
The InChIKey is PJOOKIFTXCQJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O5/c1-15-3-9-24-25(11-15)33-27(32-24)23-14-18(6-10-26(23)36)35-30(39)20-8-5-17(13-22(20)31(35)40)16-4-7-19-21(12-16)29(38)34(2)28(19)37/h3-14,36H,1-2H3,(H,32,33).
What are the key properties of 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione?
5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione has a molecular weight of 528.52 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-hydroxy-3-(5-methyl-1H-benzimidazol-2-yl)phenyl]-1,3-dioxoisoindol-5-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 159168432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).