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

C37H33FN2O — CID 118917132

IUPAC(E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1
InChIInChI=1S/C37H33FN2O/c38-34-23-13-22-33(32(34)24-25-36(41)28-14-5-1-6-15-28)35-26-40(27-39-35)37(29-16-7-2-8-17-29,30-18-9-3-10-19-30)31-20-11-4-12-21-31/h2-4,7-13,16-28H,1,5-6,14-15H2/b25-24+
InChIKeySTMFJYGSXXXUTE-OCOZRVBESA-N
MW540.68 g/mol
LogP8.69
Rot. Bonds8

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

(E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (PubChem CID 118917132) has the molecular formula C37H33FN2O and a molecular weight of 540.68 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
PubChem CID118917132
Molecular FormulaC37H33FN2O
Molecular Weight540.68 g/mol
Exact Mass540.26
IUPAC Name(E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1
InChIInChI=1S/C37H33FN2O/c38-34-23-13-22-33(32(34)24-25-36(41)28-14-5-1-6-15-28)35-26-40(27-39-35)37(29-16-7-2-8-17-29,30-18-9-3-10-19-30)31-20-11-4-12-21-31/h2-4,7-13,16-28H,1,5-6,14-15H2/b25-24+
InChIKeySTMFJYGSXXXUTE-OCOZRVBESA-N
XLogP8.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 58.69
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-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one (CID 118917132) is (E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1.
What is the InChIKey of (E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
The InChIKey is STMFJYGSXXXUTE-OCOZRVBESA-N. The full InChI is InChI=1S/C37H33FN2O/c38-34-23-13-22-33(32(34)24-25-36(41)28-14-5-1-6-15-28)35-26-40(27-39-35)37(29-16-7-2-8-17-29,30-18-9-3-10-19-30)31-20-11-4-12-21-31/h2-4,7-13,16-28H,1,5-6,14-15H2/b25-24+.
What are the key properties of (E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one?
(E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one has a molecular weight of 540.68 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118917132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).