ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate

C18H16N2O4 — CID 169335171

IUPACethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2-c2ccc(C=O)o2)[nH]c1C
InChIInChI=1S/C18H16N2O4/c1-3-23-18(22)16-11(2)19-17(20-16)14-7-5-4-6-13(14)15-9-8-12(10-21)24-15/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyBDDORDDTLRWROH-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.63
Rot. Bonds5

About ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate

ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 169335171) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate
PubChem CID169335171
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Nameethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2-c2ccc(C=O)o2)[nH]c1C
InChIInChI=1S/C18H16N2O4/c1-3-23-18(22)16-11(2)19-17(20-16)14-7-5-4-6-13(14)15-9-8-12(10-21)24-15/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyBDDORDDTLRWROH-UHFFFAOYSA-N
XLogP3.63
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
ethyl 2-(2,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62227384
ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate
CID 129188281
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 5-methyl-2-thiophen-2-yl-1H-imidazole-4-carboxylate
CID 70858476
ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate
CID 169372608
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
methyl 2-(2-ethylphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 64693085
2-oxopropyl 2-(5-formylfuran-2-yl)benzoate
CID 169334646
2-methylpropyl 2-(5-formylfuran-2-yl)benzoate
CID 169331925
5-[2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]furan-2-carbaldehyde
CID 169334651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate (CID 169335171) is ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2-c2ccc(C=O)o2)[nH]c1C.
What is the InChIKey of ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is BDDORDDTLRWROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-3-23-18(22)16-11(2)19-17(20-16)14-7-5-4-6-13(14)15-9-8-12(10-21)24-15/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate?
ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-formylfuran-2-yl)phenyl]-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 169335171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).