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

C37H32ClFN2O — CID 118931091

IUPAC(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1(F)CCCCC1
InChIInChI=1S/C37H32ClFN2O/c38-33-21-13-20-32(31(33)22-23-35(42)36(39)24-11-4-12-25-36)34-26-41(27-40-34)37(28-14-5-1-6-15-28,29-16-7-2-8-17-29)30-18-9-3-10-19-30/h1-3,5-10,13-23,26-27H,4,11-12,24-25H2/b23-22+
InChIKeySVPJBEPWOOIXHI-GHVJWSGMSA-N
MW575.13 g/mol
LogP9.30
Rot. Bonds8

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

(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one (PubChem CID 118931091) has the molecular formula C37H32ClFN2O and a molecular weight of 575.13 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one
PubChem CID118931091
Molecular FormulaC37H32ClFN2O
Molecular Weight575.13 g/mol
Exact Mass574.22
IUPAC Name(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1(F)CCCCC1
InChIInChI=1S/C37H32ClFN2O/c38-33-21-13-20-32(31(33)22-23-35(42)36(39)24-11-4-12-25-36)34-26-41(27-40-34)37(28-14-5-1-6-15-28,29-16-7-2-8-17-29)30-18-9-3-10-19-30/h1-3,5-10,13-23,26-27H,4,11-12,24-25H2/b23-22+
InChIKeySVPJBEPWOOIXHI-GHVJWSGMSA-N
XLogP9.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 59.30
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'}

Analyze (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10233190, Example 1287
CID 66558202
US10233190, Example 1353
CID 70874852
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzamide
CID 58231230
4-[[4-(2,4-Dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzamide
CID 67118034
(3-chloro-2-fluorophenyl) (1-trityl-1H-imidazol-5-yl) methanone
CID 68500833
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-phenyl-2-(trifluoromethyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzamide
CID 69525815
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde
CID 87275401
4-[[4-(2,4-Dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde
CID 91300988
4-(2-[6-chloro-5H-imidazo[4,3-a]isoindol-5-yl]ethyl)-4-fluorocyclohexan-1-one
CID 118916919
(E)-1-(4,4-dimethylcyclohexyl)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
CID 118917088
(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
CID 118917120
(E)-1-cyclohexyl-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]prop-2-en-1-one
CID 118917132

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one (CID 118931091) is (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one is O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1(F)CCCCC1.
What is the InChIKey of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one?
The InChIKey is SVPJBEPWOOIXHI-GHVJWSGMSA-N. The full InChI is InChI=1S/C37H32ClFN2O/c38-33-21-13-20-32(31(33)22-23-35(42)36(39)24-11-4-12-25-36)34-26-41(27-40-34)37(28-14-5-1-6-15-28,29-16-7-2-8-17-29)30-18-9-3-10-19-30/h1-3,5-10,13-23,26-27H,4,11-12,24-25H2/b23-22+.
What are the key properties of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one?
(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one has a molecular weight of 575.13 g/mol, XLogP of 9.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(1-fluorocyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 118931091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).