ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate

C22H20N2O2 — CID 22568837

IUPACethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(Cn3ccnc3)c(C)c2)cc1
InChIInChI=1S/C22H20N2O2/c1-3-26-22(25)20-9-6-18(7-10-20)4-5-19-8-11-21(17(2)14-19)15-24-13-12-23-16-24/h6-14,16H,3,15H2,1-2H3
InChIKeyVUHBSHURRJBWMH-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.82
Rot. Bonds4

About ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate

ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate (PubChem CID 22568837) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate
PubChem CID22568837
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Nameethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(Cn3ccnc3)c(C)c2)cc1
InChIInChI=1S/C22H20N2O2/c1-3-26-22(25)20-9-6-18(7-10-20)4-5-19-8-11-21(17(2)14-19)15-24-13-12-23-16-24/h6-14,16H,3,15H2,1-2H3
InChIKeyVUHBSHURRJBWMH-UHFFFAOYSA-N
XLogP3.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoic acid
CID 10267830
ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
CID 122647656
bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756
ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride
CID 131722506
ethyl 7-(imidazol-1-ylmethyl)-8-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 19767968
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
1-[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]ethanone
CID 122242368
1-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]ethanone
CID 43233068
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743
1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-N-ethoxy-2-imidazol-1-ylethanimine
CID 123807521
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate (CID 22568837) is ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc(Cn3ccnc3)c(C)c2)cc1.
What is the InChIKey of ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate?
The InChIKey is VUHBSHURRJBWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-3-26-22(25)20-9-6-18(7-10-20)4-5-19-8-11-21(17(2)14-19)15-24-13-12-23-16-24/h6-14,16H,3,15H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate?
ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate has a molecular weight of 344.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate is sourced from PubChem (CID 22568837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).