methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate

C24H20Cl2N2O2 — CID 91486520

IUPACmethyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate
SMILESCCc1nc(Cl)c(C=CC(=O)OC)n1Cc1ccc(C#Cc2ccccc2)cc1Cl
InChIInChI=1S/C24H20Cl2N2O2/c1-3-22-27-24(26)21(13-14-23(29)30-2)28(22)16-19-12-11-18(15-20(19)25)10-9-17-7-5-4-6-8-17/h4-8,11-15H,3,16H2,1-2H3
InChIKeyMUYZEKILCJEZLN-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.39
Rot. Bonds5

About methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate

methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate (PubChem CID 91486520) has the molecular formula C24H20Cl2N2O2 and a molecular weight of 439.34 g/mol. Its IUPAC name is methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate
PubChem CID91486520
Molecular FormulaC24H20Cl2N2O2
Molecular Weight439.34 g/mol
Exact Mass438.09
IUPAC Namemethyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate
SMILESCCc1nc(Cl)c(C=CC(=O)OC)n1Cc1ccc(C#Cc2ccccc2)cc1Cl
InChIInChI=1S/C24H20Cl2N2O2/c1-3-22-27-24(26)21(13-14-23(29)30-2)28(22)16-19-12-11-18(15-20(19)25)10-9-17-7-5-4-6-8-17/h4-8,11-15H,3,16H2,1-2H3
InChIKeyMUYZEKILCJEZLN-UHFFFAOYSA-N
XLogP5.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate (CID 91486520) is methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate is CCc1nc(Cl)c(C=CC(=O)OC)n1Cc1ccc(C#Cc2ccccc2)cc1Cl.
What is the InChIKey of methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate?
The InChIKey is MUYZEKILCJEZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2/c1-3-22-27-24(26)21(13-14-23(29)30-2)28(22)16-19-12-11-18(15-20(19)25)10-9-17-7-5-4-6-8-17/h4-8,11-15H,3,16H2,1-2H3.
What are the key properties of methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate?
methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate has a molecular weight of 439.34 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 91486520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).