3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde

C13H14N2O2 — CID 73014041

IUPAC3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde
SMILESCCOc1cc(C=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H14N2O2/c1-3-17-13-6-11(8-16)4-5-12(13)15-7-10(2)14-9-15/h4-9H,3H2,1-2H3
InChIKeyPOSKAEPTTCNMSH-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.39
Rot. Bonds4

About 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde

3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde (PubChem CID 73014041) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde
PubChem CID73014041
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde
SMILESCCOc1cc(C=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H14N2O2/c1-3-17-13-6-11(8-16)4-5-12(13)15-7-10(2)14-9-15/h4-9H,3H2,1-2H3
InChIKeyPOSKAEPTTCNMSH-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66961255
3,4-difluorobenzaldehyde;3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde
CID 160749152
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
3-fluoro-4-(4-methylimidazol-1-yl)benzaldehyde;3-fluoro-4-(5-methylimidazol-1-yl)benzaldehyde
CID 138958191
(E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 59170912
1-(4-chloro-2-ethylphenyl)-4-methylimidazole
CID 146396670
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
(2E)-5-chloro-3-ethyl-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid
CID 142756510

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde?
The IUPAC name of 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde (CID 73014041) is 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde.
What is the SMILES notation for 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde?
The canonical SMILES for 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde is CCOc1cc(C=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde?
The InChIKey is POSKAEPTTCNMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-17-13-6-11(8-16)4-5-12(13)15-7-10(2)14-9-15/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde?
3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde has a molecular weight of 230.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-methylimidazol-1-yl)benzaldehyde is sourced from PubChem (CID 73014041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).