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

C37H31ClF2N2O — CID 118941676

IUPAC(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C37H31ClF2N2O/c38-33-18-10-17-32(31(33)19-20-35(43)27-21-23-36(39,40)24-22-27)34-25-42(26-41-34)37(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-20,25-27H,21-24H2/b20-19+
InChIKeyCSMBTUWECJBKDQ-FMQUCBEESA-N
MW593.12 g/mol
LogP9.45
Rot. Bonds8

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

(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one (PubChem CID 118941676) has the molecular formula C37H31ClF2N2O and a molecular weight of 593.12 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
PubChem CID118941676
Molecular FormulaC37H31ClF2N2O
Molecular Weight593.12 g/mol
Exact Mass592.21
IUPAC Name(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1
InChIInChI=1S/C37H31ClF2N2O/c38-33-18-10-17-32(31(33)19-20-35(43)27-21-23-36(39,40)24-22-27)34-25-42(26-41-34)37(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-20,25-27H,21-24H2/b20-19+
InChIKeyCSMBTUWECJBKDQ-FMQUCBEESA-N
XLogP9.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.12
LogP ≤ 59.45
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-(4,4-difluorocyclohexyl)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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one (CID 118941676) is (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one is O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.
What is the InChIKey of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
The InChIKey is CSMBTUWECJBKDQ-FMQUCBEESA-N. The full InChI is InChI=1S/C37H31ClF2N2O/c38-33-18-10-17-32(31(33)19-20-35(43)27-21-23-36(39,40)24-22-27)34-25-42(26-41-34)37(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-20,25-27H,21-24H2/b20-19+.
What are the key properties of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one?
(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(4,4-difluorocyclohexyl)prop-2-en-1-one has a molecular weight of 593.12 g/mol, XLogP of 9.45, 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-(4,4-difluorocyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 118941676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).