(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one

C36H32FN3O — CID 118917120

IUPAC(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1
InChIInChI=1S/C36H32FN3O/c37-35-24-21-31(32(39-35)22-23-34(41)27-13-5-1-6-14-27)33-25-40(26-38-33)36(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h2-4,7-12,15-27H,1,5-6,13-14H2/b23-22+
InChIKeyJMPWCVJGHOBKNL-GHVJWSGMSA-N
MW541.67 g/mol
LogP8.09
Rot. Bonds8

About (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one

(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 118917120) has the molecular formula C36H32FN3O and a molecular weight of 541.67 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
PubChem CID118917120
Molecular FormulaC36H32FN3O
Molecular Weight541.67 g/mol
Exact Mass541.25
IUPAC Name(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1
InChIInChI=1S/C36H32FN3O/c37-35-24-21-31(32(39-35)22-23-34(41)27-13-5-1-6-14-27)33-25-40(26-38-33)36(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h2-4,7-12,15-27H,1,5-6,13-14H2/b23-22+
InChIKeyJMPWCVJGHOBKNL-GHVJWSGMSA-N
XLogP8.09
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (CID 118917120) is (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1.
What is the InChIKey of (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The InChIKey is JMPWCVJGHOBKNL-GHVJWSGMSA-N. The full InChI is InChI=1S/C36H32FN3O/c37-35-24-21-31(32(39-35)22-23-34(41)27-13-5-1-6-14-27)33-25-40(26-38-33)36(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h2-4,7-12,15-27H,1,5-6,13-14H2/b23-22+.
What are the key properties of (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 541.67 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118917120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).