(E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid

C20H18FN3O2 — CID 19894666

IUPAC(E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2cccnc2)n1/C=C/C(=O)O
InChIInChI=1S/C20H18FN3O2/c1-13(2)20-23-18(14-5-7-16(21)8-6-14)19(15-4-3-10-22-12-15)24(20)11-9-17(25)26/h3-13H,1-2H3,(H,25,26)/b11-9+
InChIKeyDMYIFSLGKDOARC-PKNBQFBNSA-N
MW351.38 g/mol
LogP4.43
Rot. Bonds5

About (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid

(E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid (PubChem CID 19894666) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid
PubChem CID19894666
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name(E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2cccnc2)n1/C=C/C(=O)O
InChIInChI=1S/C20H18FN3O2/c1-13(2)20-23-18(14-5-7-16(21)8-6-14)19(15-4-3-10-22-12-15)24(20)11-9-17(25)26/h3-13H,1-2H3,(H,25,26)/b11-9+
InChIKeyDMYIFSLGKDOARC-PKNBQFBNSA-N
XLogP4.43
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid (CID 19894666) is (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid is CC(C)c1nc(-c2ccc(F)cc2)c(-c2cccnc2)n1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid?
The InChIKey is DMYIFSLGKDOARC-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-13(2)20-23-18(14-5-7-16(21)8-6-14)19(15-4-3-10-22-12-15)24(20)11-9-17(25)26/h3-13H,1-2H3,(H,25,26)/b11-9+.
What are the key properties of (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid?
(E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid has a molecular weight of 351.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenyl)-2-propan-2-yl-5-pyridin-3-ylimidazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 19894666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).