3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde

C13H13ClN2O2 — CID 62406949

IUPAC3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde
SMILESCCn1ccnc1COc1ccc(C=O)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-2-16-6-5-15-13(16)9-18-12-4-3-10(8-17)7-11(12)14/h3-8H,2,9H2,1H3
InChIKeyCXFDEYWDSVPVPI-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.95
Rot. Bonds5

About 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde

3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde (PubChem CID 62406949) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde
PubChem CID62406949
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde
SMILESCCn1ccnc1COc1ccc(C=O)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-2-16-6-5-15-13(16)9-18-12-4-3-10(8-17)7-11(12)14/h3-8H,2,9H2,1H3
InChIKeyCXFDEYWDSVPVPI-UHFFFAOYSA-N
XLogP2.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.95
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-[(1-ethylimidazol-2-yl)methoxy]-5-methylbenzaldehyde
CID 63325007
2,5-dichloro-4-[(1-ethylimidazol-2-yl)methoxy]benzenesulfonyl chloride
CID 82913218
N-[[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 62737898
3-chloro-4-[(1-methylpyrazol-3-yl)methoxy]benzaldehyde
CID 82865855
2,5-dichloro-4-[(1-ethylimidazol-2-yl)methoxy]benzenesulfonamide
CID 82912915
2-[(2-bromo-4-methylphenoxy)methyl]-1-ethylimidazole
CID 62736045
3-chloro-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]benzaldehyde
CID 115619393
[3,5-dichloro-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methanol
CID 62736229
3-chloro-4-[(2-methyltetrazol-5-yl)methoxy]benzaldehyde
CID 107043154
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787
1-[4-[(1-ethylimidazol-2-yl)methoxy]-3-methylphenyl]ethanone
CID 112689409
1-[2-[(1-ethylimidazol-2-yl)methoxy]-5-methylphenyl]ethanone
CID 62406948

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde (CID 62406949) is 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde is CCn1ccnc1COc1ccc(C=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde?
The InChIKey is CXFDEYWDSVPVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-16-6-5-15-13(16)9-18-12-4-3-10(8-17)7-11(12)14/h3-8H,2,9H2,1H3.
What are the key properties of 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde?
3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde has a molecular weight of 264.71 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 62406949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).