methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate

C14H14N2O3 — CID 106716658

IUPACmethyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1cnc(C=O)c1
InChIInChI=1S/C14H14N2O3/c1-19-14(18)6-11-4-2-3-5-12(11)7-16-8-13(9-17)15-10-16/h2-5,8-10H,6-7H2,1H3
InChIKeyWFYOVTGLLWTONI-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate

methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate (PubChem CID 106716658) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate
PubChem CID106716658
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namemethyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1Cn1cnc(C=O)c1
InChIInChI=1S/C14H14N2O3/c1-19-14(18)6-11-4-2-3-5-12(11)7-16-8-13(9-17)15-10-16/h2-5,8-10H,6-7H2,1H3
InChIKeyWFYOVTGLLWTONI-UHFFFAOYSA-N
XLogP1.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-1H-imidazole-5-carboxaldehyde
CID 2773239
2-[2-[(2-Ethyl-4-methylimidazol-1-yl)methyl]phenyl]acetic acid
CID 60151424
1-(2-hydroxy-1-phenylethyl)-1H-imidazole-4-carboxylic acid
CID 24825632
Ethyl 2-(4-((1-benzyl-1h-imidazol-4-yl)methyl)phenyl)acetate
CID 76333262
3-(1-Phenylethyl)imidazole-4-carbaldehyde
CID 44576234
Ethyl 4-(5-formyl-2-(trifluoromethyl)-1h-imidazol-1-yl)benzoate
CID 57326337
4-[(2-Butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoic Acid
CID 9860667
Methyl 4-[(2-butyl-5-formyl-1H-imidazol-1-YL)methyl]benzoate
CID 10334966
1-Benzylimidazole-4-carbaldehyde
CID 11095311
2-[4-[(2-Butyl-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 11552276
3-[1-(4-Fluorophenyl)ethyl]imidazole-4-carbaldehyde
CID 66147419
Methyl 2-[2-[(4-fluoroimidazol-1-yl)methyl]phenyl]acetate
CID 70825049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate (CID 106716658) is methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate is COC(=O)Cc1ccccc1Cn1cnc(C=O)c1.
What is the InChIKey of methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate?
The InChIKey is WFYOVTGLLWTONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-19-14(18)6-11-4-2-3-5-12(11)7-16-8-13(9-17)15-10-16/h2-5,8-10H,6-7H2,1H3.
What are the key properties of methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate?
methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate has a molecular weight of 258.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-formylimidazol-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 106716658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).