5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde

C13H13ClN2O3 — CID 104665577

IUPAC5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde
SMILESCOc1cc(Cl)cc(C=O)c1OCc1cncn1C
InChIInChI=1S/C13H13ClN2O3/c1-16-8-15-5-11(16)7-19-13-9(6-17)3-10(14)4-12(13)18-2/h3-6,8H,7H2,1-2H3
InChIKeyBNWSOTWQAPVBSM-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.47
Rot. Bonds5

About 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde

5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde (PubChem CID 104665577) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde
PubChem CID104665577
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde
SMILESCOc1cc(Cl)cc(C=O)c1OCc1cncn1C
InChIInChI=1S/C13H13ClN2O3/c1-16-8-15-5-11(16)7-19-13-9(6-17)3-10(14)4-12(13)18-2/h3-6,8H,7H2,1-2H3
InChIKeyBNWSOTWQAPVBSM-UHFFFAOYSA-N
XLogP2.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 104665527
3,5-dibromo-4-[(3-methylimidazol-4-yl)methoxy]benzaldehyde
CID 107738138
5-chloro-3-methoxy-2-(1,3-thiazol-2-ylmethoxy)benzaldehyde
CID 113438752
3,5-dichloro-2-[(3-propan-2-ylimidazol-4-yl)methoxy]benzaldehyde
CID 66153254
5-chloro-3-methoxy-2-(1,2-oxazol-5-ylmethoxy)benzaldehyde
CID 104665448
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
5-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzaldehyde
CID 66154570
3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 113438784
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
2-[(3-methylimidazol-4-yl)methoxy]-4-propoxybenzaldehyde
CID 66141723
3,5-dimethyl-4-[(3-methylimidazol-4-yl)methoxy]benzoic acid
CID 66139927
4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide
CID 104665290

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde?
The IUPAC name of 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde (CID 104665577) is 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde.
What is the SMILES notation for 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde?
The canonical SMILES for 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde is COc1cc(Cl)cc(C=O)c1OCc1cncn1C.
What is the InChIKey of 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde?
The InChIKey is BNWSOTWQAPVBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-16-8-15-5-11(16)7-19-13-9(6-17)3-10(14)4-12(13)18-2/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde?
5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde has a molecular weight of 280.71 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methoxy-2-[(3-methylimidazol-4-yl)methoxy]benzaldehyde is sourced from PubChem (CID 104665577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).