methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate

C30H38N4O6 — CID 160584310

IUPACmethane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate
SMILESC.C.CCn1cc(C(=O)OC)nc1-c1ccc(C=O)cc1.CCn1cc(C(=O)OC)nc1-c1ccc(CO)cc1
InChIInChI=1S/C14H16N2O3.C14H14N2O3.2CH4/c2*1-3-16-8-12(14(18)19-2)15-13(16)11-6-4-10(9-17)5-7-11;;/h4-8,17H,3,9H2,1-2H3;4-9H,3H2,1-2H3;2*1H4
InChIKeyRCENTOCDILEGJE-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.29
Rot. Bonds8

About methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate

methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate (PubChem CID 160584310) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate
PubChem CID160584310
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Namemethane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate
SMILESC.C.CCn1cc(C(=O)OC)nc1-c1ccc(C=O)cc1.CCn1cc(C(=O)OC)nc1-c1ccc(CO)cc1
InChIInChI=1S/C14H16N2O3.C14H14N2O3.2CH4/c2*1-3-16-8-12(14(18)19-2)15-13(16)11-6-4-10(9-17)5-7-11;;/h4-8,17H,3,9H2,1-2H3;4-9H,3H2,1-2H3;2*1H4
InChIKeyRCENTOCDILEGJE-UHFFFAOYSA-N
XLogP5.29
TPSA125.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1-ethyl-4-methylimidazol-2-yl)phenyl]methanol
CID 162378235
methyl 2-(4-acetylphenyl)-1-benzylimidazole-4-carboxylate
CID 154708283
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
methyl 7-(4-formylphenyl)-6-phenylimidazo[1,2-a]pyrimidine-2-carboxylate
CID 86703062
dichloromethane;4-methylbenzaldehyde;(4-methylphenyl)methanol
CID 160602999
4-(4-methoxy-3-methylphenyl)benzaldehyde;[4-(4-methoxy-3-methylphenyl)phenyl]methanol
CID 159042728
methyl 3-ethyl-5-formylimidazole-4-carboxylate
CID 172593322
methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
CID 87563758
methyl 5-(4-formylphenyl)-6-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 86630701
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
4-methylbenzaldehyde;methyl propanoate
CID 175066675
methyl 2-formyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 58638526

Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate?
The IUPAC name of methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate (CID 160584310) is methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate.
What is the SMILES notation for methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate?
The canonical SMILES for methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate is C.C.CCn1cc(C(=O)OC)nc1-c1ccc(C=O)cc1.CCn1cc(C(=O)OC)nc1-c1ccc(CO)cc1.
What is the InChIKey of methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate?
The InChIKey is RCENTOCDILEGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3.C14H14N2O3.2CH4/c2*1-3-16-8-12(14(18)19-2)15-13(16)11-6-4-10(9-17)5-7-11;;/h4-8,17H,3,9H2,1-2H3;4-9H,3H2,1-2H3;2*1H4.
What are the key properties of methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate?
methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 1-ethyl-2-(4-formylphenyl)imidazole-4-carboxylate;methyl 1-ethyl-2-[4-(hydroxymethyl)phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 160584310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).