5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid

C28H23N3O3 — CID 90686487

IUPAC5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1Oc1nc2cc(N)c(-c3ccc(-c4ccccc4)cc3)cc2[nH]1
InChIInChI=1S/C28H23N3O3/c1-16-12-17(2)26(14-21(16)27(32)33)34-28-30-24-13-22(23(29)15-25(24)31-28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15H,29H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyYSDNUINCFLWMPQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.59
Rot. Bonds5

About 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid

5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid (PubChem CID 90686487) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid
PubChem CID90686487
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)O)cc1Oc1nc2cc(N)c(-c3ccc(-c4ccccc4)cc3)cc2[nH]1
InChIInChI=1S/C28H23N3O3/c1-16-12-17(2)26(14-21(16)27(32)33)34-28-30-24-13-22(23(29)15-25(24)31-28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15H,29H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyYSDNUINCFLWMPQ-UHFFFAOYSA-N
XLogP6.59
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid (CID 90686487) is 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(=O)O)cc1Oc1nc2cc(N)c(-c3ccc(-c4ccccc4)cc3)cc2[nH]1.
What is the InChIKey of 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid?
The InChIKey is YSDNUINCFLWMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-16-12-17(2)26(14-21(16)27(32)33)34-28-30-24-13-22(23(29)15-25(24)31-28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15H,29H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid?
5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid has a molecular weight of 449.51 g/mol, XLogP of 6.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-6-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 90686487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).