(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid

C23H17FN2O2 — CID 58740600

IUPAC(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2nc3ccc(-c4ccc(F)cc4)cc3[nH]2)cc1
InChIInChI=1S/C23H17FN2O2/c24-19-9-6-17(7-10-19)18-8-11-20-21(14-18)26-22(25-20)13-16-3-1-15(2-4-16)5-12-23(27)28/h1-12,14H,13H2,(H,25,26)(H,27,28)/b12-5+
InChIKeyIFALJLICAIBQGI-LFYBBSHMSA-N
MW372.40 g/mol
LogP5.06
Rot. Bonds5

About (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 58740600) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID58740600
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2nc3ccc(-c4ccc(F)cc4)cc3[nH]2)cc1
InChIInChI=1S/C23H17FN2O2/c24-19-9-6-17(7-10-19)18-8-11-20-21(14-18)26-22(25-20)13-16-3-1-15(2-4-16)5-12-23(27)28/h1-12,14H,13H2,(H,25,26)(H,27,28)/b12-5+
InChIKeyIFALJLICAIBQGI-LFYBBSHMSA-N
XLogP5.06
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.40
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride
CID 159218702
(E)-N-hydroxy-3-[4-[(6-thiophen-3-yl-1H-benzimidazol-2-yl)methyl]phenyl]prop-2-enamide;hydrochloride
CID 158932737
(E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one
CID 142922671
(E)-N-hydroxy-3-[4-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide
CID 58740829
2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-ol
CID 81431671
(E)-3-[4-[(6-amino-1H-benzimidazol-2-yl)methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58740717
(E)-N-hydroxy-3-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enamide;hydrochloride
CID 160812157
(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
(E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid
CID 58740787
(E)-3-[4-[[6-(dimethylamino)-1H-benzimidazol-2-yl]methyl]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 162327337
2-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]ethanamine
CID 82305556
6-fluoro-2-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole
CID 71367754

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid (CID 58740600) is (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cc2nc3ccc(-c4ccc(F)cc4)cc3[nH]2)cc1.
What is the InChIKey of (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is IFALJLICAIBQGI-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H17FN2O2/c24-19-9-6-17(7-10-19)18-8-11-20-21(14-18)26-22(25-20)13-16-3-1-15(2-4-16)5-12-23(27)28/h1-12,14H,13H2,(H,25,26)(H,27,28)/b12-5+.
What are the key properties of (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 372.40 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58740600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).