(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride

C19H16ClFN2O2 — CID 159218702

IUPAC(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc(Cc2ncc(-c3ccc(F)cc3)[nH]2)cc1
InChIInChI=1S/C19H15FN2O2.ClH/c20-16-8-6-15(7-9-16)17-12-21-18(22-17)11-14-3-1-13(2-4-14)5-10-19(23)24;/h1-10,12H,11H2,(H,21,22)(H,23,24);1H/b10-5+;
InChIKeyNISBUORVCNMSIN-OAZHBLANSA-N
MW358.80 g/mol
LogP4.33
Rot. Bonds5

About (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride

(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 159218702) has the molecular formula C19H16ClFN2O2 and a molecular weight of 358.80 g/mol. Its IUPAC name is (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride
PubChem CID159218702
Molecular FormulaC19H16ClFN2O2
Molecular Weight358.80 g/mol
Exact Mass358.09
IUPAC Name(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc(Cc2ncc(-c3ccc(F)cc3)[nH]2)cc1
InChIInChI=1S/C19H15FN2O2.ClH/c20-16-8-6-15(7-9-16)17-12-21-18(22-17)11-14-3-1-13(2-4-14)5-10-19(23)24;/h1-10,12H,11H2,(H,21,22)(H,23,24);1H/b10-5+;
InChIKeyNISBUORVCNMSIN-OAZHBLANSA-N
XLogP4.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride with MolForge

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Related Compounds

(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600
(E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid
CID 58740787
5-[4-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole
CID 18755583
(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116880951
(E)-3-[4-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740802
tert-butyl (E)-3-[4-[[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoate
CID 58740877
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide
CID 71962590
methyl 2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]acetate
CID 116880248
(E)-3-[6-(4-fluorophenoxy)-3-pyridinyl]prop-2-enoic acid
CID 21287966
3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908430
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride (CID 159218702) is (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1ccc(Cc2ncc(-c3ccc(F)cc3)[nH]2)cc1.
What is the InChIKey of (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is NISBUORVCNMSIN-OAZHBLANSA-N. The full InChI is InChI=1S/C19H15FN2O2.ClH/c20-16-8-6-15(7-9-16)17-12-21-18(22-17)11-14-3-1-13(2-4-14)5-10-19(23)24;/h1-10,12H,11H2,(H,21,22)(H,23,24);1H/b10-5+;.
What are the key properties of (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 358.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 159218702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).