(E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

C39H37FN2O — CID 118917088

IUPAC(E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESCC1(C)CCC(C(=O)/C=C/c2c(F)cccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C39H37FN2O/c1-38(2)25-23-29(24-26-38)37(43)22-21-33-34(19-12-20-35(33)40)36-27-42(28-41-36)39(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-22,27-29H,23-26H2,1-2H3/b22-21+
InChIKeyXMNAXDZOIFBOAJ-QURGRASLSA-N
MW568.74 g/mol
LogP9.33
Rot. Bonds8

About (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one

(E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 118917088) has the molecular formula C39H37FN2O and a molecular weight of 568.74 g/mol. Its IUPAC name is (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
PubChem CID118917088
Molecular FormulaC39H37FN2O
Molecular Weight568.74 g/mol
Exact Mass568.29
IUPAC Name(E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESCC1(C)CCC(C(=O)/C=C/c2c(F)cccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C39H37FN2O/c1-38(2)25-23-29(24-26-38)37(43)22-21-33-34(19-12-20-35(33)40)36-27-42(28-41-36)39(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-22,27-29H,23-26H2,1-2H3/b22-21+
InChIKeyXMNAXDZOIFBOAJ-QURGRASLSA-N
XLogP9.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 59.33
H-Bond Donors ≤ 50
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)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 118917088) is (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is CC1(C)CCC(C(=O)/C=C/c2c(F)cccc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1.
What is the InChIKey of (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The InChIKey is XMNAXDZOIFBOAJ-QURGRASLSA-N. The full InChI is InChI=1S/C39H37FN2O/c1-38(2)25-23-29(24-26-38)37(43)22-21-33-34(19-12-20-35(33)40)36-27-42(28-41-36)39(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32/h3-22,27-29H,23-26H2,1-2H3/b22-21+.
What are the key properties of (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
(E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 568.74 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118917088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).