2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

C28H20N2O4 — CID 58073797

IUPAC2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(C=O)cc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H20N2O4/c1-17-14-24(28(32)33)26-25(15-17)29-27(30-26)21-6-4-19(5-7-21)20-8-12-23(13-9-20)34-22-10-2-18(16-31)3-11-22/h2-16H,1H3,(H,29,30)(H,32,33)
InChIKeySHVSYMLCHHNJRW-UHFFFAOYSA-N
MW448.48 g/mol
LogP6.51
Rot. Bonds6

About 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid

2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 58073797) has the molecular formula C28H20N2O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID58073797
Molecular FormulaC28H20N2O4
Molecular Weight448.48 g/mol
Exact Mass448.14
IUPAC Name2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(C=O)cc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C28H20N2O4/c1-17-14-24(28(32)33)26-25(15-17)29-27(30-26)21-6-4-19(5-7-21)20-8-12-23(13-9-20)34-22-10-2-18(16-31)3-11-22/h2-16H,1H3,(H,29,30)(H,32,33)
InChIKeySHVSYMLCHHNJRW-UHFFFAOYSA-N
XLogP6.51
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (CID 58073797) is 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(Oc5ccc(C=O)cc5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is SHVSYMLCHHNJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4/c1-17-14-24(28(32)33)26-25(15-17)29-27(30-26)21-6-4-19(5-7-21)20-8-12-23(13-9-20)34-22-10-2-18(16-31)3-11-22/h2-16H,1H3,(H,29,30)(H,32,33).
What are the key properties of 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid?
2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-formylphenoxy)phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 58073797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).