4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde

C14H16N2O4 — CID 43516634

IUPAC4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1OCCn1ccnc1
InChIInChI=1S/C14H16N2O4/c1-18-12-7-11(9-17)8-13(19-2)14(12)20-6-5-16-4-3-15-10-16/h3-4,7-10H,5-6H2,1-2H3
InChIKeyKJDOPGLVQKGCIA-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.79
Rot. Bonds7

About 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde

4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde (PubChem CID 43516634) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde
PubChem CID43516634
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(OC)c1OCCn1ccnc1
InChIInChI=1S/C14H16N2O4/c1-18-12-7-11(9-17)8-13(19-2)14(12)20-6-5-16-4-3-15-10-16/h3-4,7-10H,5-6H2,1-2H3
InChIKeyKJDOPGLVQKGCIA-UHFFFAOYSA-N
XLogP1.79
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde?
The IUPAC name of 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde (CID 43516634) is 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde?
The canonical SMILES for 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(OC)c1OCCn1ccnc1.
What is the InChIKey of 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde?
The InChIKey is KJDOPGLVQKGCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-18-12-7-11(9-17)8-13(19-2)14(12)20-6-5-16-4-3-15-10-16/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde?
4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde has a molecular weight of 276.29 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-imidazol-1-ylethoxy)-3,5-dimethoxybenzaldehyde is sourced from PubChem (CID 43516634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).