(Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal

C25H19FN2O — CID 11058053

IUPAC(Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal
SMILESO=C/C=C(\F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H19FN2O/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/h1-19H/b23-16-
InChIKeyOWHYUAZTPKIBDO-KQWNVCNZSA-N
MW382.44 g/mol
LogP5.23
Rot. Bonds6

About (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal

(Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal (PubChem CID 11058053) has the molecular formula C25H19FN2O and a molecular weight of 382.44 g/mol. Its IUPAC name is (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal
PubChem CID11058053
Molecular FormulaC25H19FN2O
Molecular Weight382.44 g/mol
Exact Mass382.15
IUPAC Name(Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal
SMILESO=C/C=C(\F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C25H19FN2O/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/h1-19H/b23-16-
InChIKeyOWHYUAZTPKIBDO-KQWNVCNZSA-N
XLogP5.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal?
The IUPAC name of (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal (CID 11058053) is (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal.
What is the SMILES notation for (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal?
The canonical SMILES for (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal is O=C/C=C(\F)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal?
The InChIKey is OWHYUAZTPKIBDO-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H19FN2O/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/h1-19H/b23-16-.
What are the key properties of (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal?
(Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal has a molecular weight of 382.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal is sourced from PubChem (CID 11058053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).