(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid

C25H19FN2O2 — CID 11112101

IUPAC(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C(/F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H19FN2O2/c26-22(16-24(29)30)23-17-28(18-27-23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,29,30)/b22-16+
InChIKeyHBEXGSKQRXGGLK-CJLVFECKSA-N
MW398.44 g/mol
LogP5.12
Rot. Bonds6

About (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid

(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid (PubChem CID 11112101) has the molecular formula C25H19FN2O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid
PubChem CID11112101
Molecular FormulaC25H19FN2O2
Molecular Weight398.44 g/mol
Exact Mass398.14
IUPAC Name(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid
SMILESO=C(O)/C=C(/F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H19FN2O2/c26-22(16-24(29)30)23-17-28(18-27-23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,29,30)/b22-16+
InChIKeyHBEXGSKQRXGGLK-CJLVFECKSA-N
XLogP5.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid (CID 11112101) is (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid is O=C(O)/C=C(/F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid?
The InChIKey is HBEXGSKQRXGGLK-CJLVFECKSA-N. The full InChI is InChI=1S/C25H19FN2O2/c26-22(16-24(29)30)23-17-28(18-27-23)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H,29,30)/b22-16+.
What are the key properties of (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid?
(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid has a molecular weight of 398.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 11112101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).