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

C21H18F2N2O2 — CID 19894675

IUPAC(E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/C(=O)O
InChIInChI=1S/C21H18F2N2O2/c1-13(2)21-24-19(14-3-7-16(22)8-4-14)20(25(21)12-11-18(26)27)15-5-9-17(23)10-6-15/h3-13H,1-2H3,(H,26,27)/b12-11+
InChIKeyJAEGFAFICLCDRR-VAWYXSNFSA-N
MW368.38 g/mol
LogP5.17
Rot. Bonds5

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

(E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid (PubChem CID 19894675) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid
PubChem CID19894675
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name(E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/C(=O)O
InChIInChI=1S/C21H18F2N2O2/c1-13(2)21-24-19(14-3-7-16(22)8-4-14)20(25(21)12-11-18(26)27)15-5-9-17(23)10-6-15/h3-13H,1-2H3,(H,26,27)/b12-11+
InChIKeyJAEGFAFICLCDRR-VAWYXSNFSA-N
XLogP5.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid (CID 19894675) is (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid is CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid?
The InChIKey is JAEGFAFICLCDRR-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18F2N2O2/c1-13(2)21-24-19(14-3-7-16(22)8-4-14)20(25(21)12-11-18(26)27)15-5-9-17(23)10-6-15/h3-13H,1-2H3,(H,26,27)/b12-11+.
What are the key properties of (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid?
(E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid has a molecular weight of 368.38 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 19894675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).