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

C36H32FN3O — CID 118917135

IUPAC(E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)ccnc1F)C1CCCCC1
InChIInChI=1S/C36H32FN3O/c37-35-32(21-22-34(41)27-13-5-1-6-14-27)31(23-24-38-35)33-25-40(26-39-33)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/b22-21+
InChIKeyMNADDKMJOYNWPN-QURGRASLSA-N
MW541.67 g/mol
LogP8.09
Rot. Bonds8

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

(E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one (PubChem CID 118917135) has the molecular formula C36H32FN3O and a molecular weight of 541.67 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one
PubChem CID118917135
Molecular FormulaC36H32FN3O
Molecular Weight541.67 g/mol
Exact Mass541.25
IUPAC Name(E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)ccnc1F)C1CCCCC1
InChIInChI=1S/C36H32FN3O/c37-35-32(21-22-34(41)27-13-5-1-6-14-27)31(23-24-38-35)33-25-40(26-39-33)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/b22-21+
InChIKeyMNADDKMJOYNWPN-QURGRASLSA-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-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one (CID 118917135) is (E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1c(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)ccnc1F)C1CCCCC1.
What is the InChIKey of (E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one?
The InChIKey is MNADDKMJOYNWPN-QURGRASLSA-N. The full InChI is InChI=1S/C36H32FN3O/c37-35-32(21-22-34(41)27-13-5-1-6-14-27)31(23-24-38-35)33-25-40(26-39-33)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/b22-21+.
What are the key properties of (E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one?
(E)-1-cyclohexyl-3-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-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-[2-fluoro-4-(1-tritylimidazol-4-yl)-3-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118917135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).