benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate

C23H17FN2O3 — CID 149274248

IUPACbenzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(C=C(O)c3cccc(F)c3)[nH]c2c1
InChIInChI=1S/C23H17FN2O3/c24-18-8-4-7-16(11-18)21(27)13-22-25-19-10-9-17(12-20(19)26-22)23(28)29-14-15-5-2-1-3-6-15/h1-13,27H,14H2,(H,25,26)
InChIKeySXKOJBYQYHSJCI-UHFFFAOYSA-N
MW388.40 g/mol
LogP5.12
Rot. Bonds5

About benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate

benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate (PubChem CID 149274248) has the molecular formula C23H17FN2O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate
PubChem CID149274248
Molecular FormulaC23H17FN2O3
Molecular Weight388.40 g/mol
Exact Mass388.12
IUPAC Namebenzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2nc(C=C(O)c3cccc(F)c3)[nH]c2c1
InChIInChI=1S/C23H17FN2O3/c24-18-8-4-7-16(11-18)21(27)13-22-25-19-10-9-17(12-20(19)26-22)23(28)29-14-15-5-2-1-3-6-15/h1-13,27H,14H2,(H,25,26)
InChIKeySXKOJBYQYHSJCI-UHFFFAOYSA-N
XLogP5.12
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate (CID 149274248) is benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate is O=C(OCc1ccccc1)c1ccc2nc(C=C(O)c3cccc(F)c3)[nH]c2c1.
What is the InChIKey of benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is SXKOJBYQYHSJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3/c24-18-8-4-7-16(11-18)21(27)13-22-25-19-10-9-17(12-20(19)26-22)23(28)29-14-15-5-2-1-3-6-15/h1-13,27H,14H2,(H,25,26).
What are the key properties of benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate?
benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(3-fluorophenyl)-2-hydroxyethenyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 149274248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).