ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate

C15H14N2O2 — CID 122647656

IUPACethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C15H14N2O2/c1-2-19-15(18)8-7-13-3-5-14(6-4-13)11-17-10-9-16-12-17/h3-6,9-10,12H,2,11H2,1H3
InChIKeyNSQARFZREPPWQG-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.85
Rot. Bonds3

About ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate

ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate (PubChem CID 122647656) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
PubChem CID122647656
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Nameethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C15H14N2O2/c1-2-19-15(18)8-7-13-3-5-14(6-4-13)11-17-10-9-16-12-17/h3-6,9-10,12H,2,11H2,1H3
InChIKeyNSQARFZREPPWQG-UHFFFAOYSA-N
XLogP1.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.85
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-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
ethyl 4-[2-[4-(imidazol-1-ylmethyl)-3-methylphenyl]ethynyl]benzoate
CID 22568837
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094
ethyl 3-(chloromethyl)-5-(imidazol-1-ylmethyl)benzoate;hydrochloride
CID 131722506
2-(4-ethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]acetamide
CID 37426208
1-[(4-methylphenyl)methyl]imidazole;molecular hydrogen
CID 167543192
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
CID 54081431

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate (CID 122647656) is ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate is CCOC(=O)C#Cc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate?
The InChIKey is NSQARFZREPPWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-2-19-15(18)8-7-13-3-5-14(6-4-13)11-17-10-9-16-12-17/h3-6,9-10,12H,2,11H2,1H3.
What are the key properties of ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate?
ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate has a molecular weight of 254.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate is sourced from PubChem (CID 122647656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).