2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde

C13H14N2O4 — CID 95468133

IUPAC2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde
SMILESCOc1cc(-c2ncc(C=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H14N2O4/c1-17-10-4-8(5-11(18-2)12(10)19-3)13-14-6-9(7-16)15-13/h4-7H,1-3H3,(H,14,15)
InChIKeyCCFISCSFBPCVOE-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.91
Rot. Bonds5

About 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde

2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde (PubChem CID 95468133) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde
PubChem CID95468133
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde
SMILESCOc1cc(-c2ncc(C=O)[nH]2)cc(OC)c1OC
InChIInChI=1S/C13H14N2O4/c1-17-10-4-8(5-11(18-2)12(10)19-3)13-14-6-9(7-16)15-13/h4-7H,1-3H3,(H,14,15)
InChIKeyCCFISCSFBPCVOE-UHFFFAOYSA-N
XLogP1.91
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.91
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

2-(4,5-dimethoxy-2-nitrophenyl)-1H-imidazole-5-carbaldehyde
CID 87405399
2-(3,4,5-trimethoxyphenyl)-5-(2,4,4-trimethylpentan-2-yl)-1H-imidazole
CID 90820484
2-(2-fluoro-5-methoxyphenyl)-1H-imidazole-5-carbaldehyde
CID 87404424
2-(6-methoxypyridazin-3-yl)-1H-imidazole-5-carbaldehyde
CID 103375390
2-(3-chloro-4,5-dimethoxyphenyl)-5-(chloromethyl)-1H-imidazole
CID 55177668
methyl 4-[5-(3,4,5-trimethoxyphenyl)-1H-imidazol-2-yl]benzoate
CID 142749790
8-(3,4,5-trimethoxyphenyl)-7H-purine
CID 114402745
4,6-dimethoxy-1H-indole-2,7-dicarbaldehyde
CID 132915513
methane;[2-(4-methylphenyl)-1H-imidazol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 160633416
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 888792
5-(3,4,5-trimethoxyphenyl)-1H-imidazole-2-carbonitrile
CID 116879942

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde (CID 95468133) is 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde is COc1cc(-c2ncc(C=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde?
The InChIKey is CCFISCSFBPCVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-17-10-4-8(5-11(18-2)12(10)19-3)13-14-6-9(7-16)15-13/h4-7H,1-3H3,(H,14,15).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde?
2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde has a molecular weight of 262.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 95468133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).