(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'}

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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).