(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol

C25H21FN2O — CID 10927111

IUPAC(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol
SMILESOC/C=C(/F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H21FN2O/c26-23(16-17-29)24-18-28(19-27-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-16,18-19,29H,17H2/b23-16+
InChIKeyPUJQDEATAXNPGC-XQNSMLJCSA-N
MW384.45 g/mol
LogP5.03
Rot. Bonds6

About (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol

(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol (PubChem CID 10927111) has the molecular formula C25H21FN2O and a molecular weight of 384.45 g/mol. Its IUPAC name is (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol
PubChem CID10927111
Molecular FormulaC25H21FN2O
Molecular Weight384.45 g/mol
Exact Mass384.16
IUPAC Name(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol
SMILESOC/C=C(/F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H21FN2O/c26-23(16-17-29)24-18-28(19-27-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-16,18-19,29H,17H2/b23-16+
InChIKeyPUJQDEATAXNPGC-XQNSMLJCSA-N
XLogP5.03
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-en-1-ol?
The IUPAC name of (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol (CID 10927111) is (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol is OC/C=C(/F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol?
The InChIKey is PUJQDEATAXNPGC-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H21FN2O/c26-23(16-17-29)24-18-28(19-27-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-16,18-19,29H,17H2/b23-16+.
What are the key properties of (E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol?
(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-en-1-ol has a molecular weight of 384.45 g/mol, XLogP of 5.03, 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-en-1-ol is sourced from PubChem (CID 10927111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).