4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid

C28H19FN2O4 — CID 59267799

IUPAC4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(F)cc3[nH]2)cc1C=O
InChIInChI=1S/C28H19FN2O4/c1-16-2-11-22(12-21(16)15-32)35-28-30-25-13-23(24(29)14-26(25)31-28)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27(33)34/h2-15H,1H3,(H,30,31)(H,33,34)
InChIKeyOHQDBLSSHHGBKX-UHFFFAOYSA-N
MW466.47 g/mol
LogP6.65
Rot. Bonds6

About 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid

4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid (PubChem CID 59267799) has the molecular formula C28H19FN2O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid
PubChem CID59267799
Molecular FormulaC28H19FN2O4
Molecular Weight466.47 g/mol
Exact Mass466.13
IUPAC Name4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid
SMILESCc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(F)cc3[nH]2)cc1C=O
InChIInChI=1S/C28H19FN2O4/c1-16-2-11-22(12-21(16)15-32)35-28-30-25-13-23(24(29)14-26(25)31-28)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27(33)34/h2-15H,1H3,(H,30,31)(H,33,34)
InChIKeyOHQDBLSSHHGBKX-UHFFFAOYSA-N
XLogP6.65
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 56.65
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 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid (CID 59267799) is 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid is Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c(F)cc3[nH]2)cc1C=O.
What is the InChIKey of 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid?
The InChIKey is OHQDBLSSHHGBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN2O4/c1-16-2-11-22(12-21(16)15-32)35-28-30-25-13-23(24(29)14-26(25)31-28)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27(33)34/h2-15H,1H3,(H,30,31)(H,33,34).
What are the key properties of 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid?
4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid has a molecular weight of 466.47 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 59267799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).