2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde

C13H12ClNO4 — CID 66156027

IUPAC2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde
SMILESCOCc1cc(COc2cccc(Cl)c2C=O)no1
InChIInChI=1S/C13H12ClNO4/c1-17-8-10-5-9(15-19-10)7-18-13-4-2-3-12(14)11(13)6-16/h2-6H,7-8H2,1H3
InChIKeyPVFNRKNUXUGVQD-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.87
Rot. Bonds6

About 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde

2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde (PubChem CID 66156027) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde
PubChem CID66156027
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde
SMILESCOCc1cc(COc2cccc(Cl)c2C=O)no1
InChIInChI=1S/C13H12ClNO4/c1-17-8-10-5-9(15-19-10)7-18-13-4-2-3-12(14)11(13)6-16/h2-6H,7-8H2,1H3
InChIKeyPVFNRKNUXUGVQD-UHFFFAOYSA-N
XLogP2.87
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.87
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

3-[(2-bromophenoxy)methyl]-5-(methoxymethyl)-1,2-oxazole
CID 66158008
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-methylbenzaldehyde
CID 112611123
2-chloro-6-(4-methoxybutoxy)benzaldehyde
CID 104647699
2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-5-nitrobenzaldehyde
CID 66155835
2-[2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]phenyl]ethanol
CID 107713142
(1S)-1-[2-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]phenyl]ethanol
CID 66190143
2-chloro-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 61495181
4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]-3-nitrobenzaldehyde
CID 66155831
2-chloro-6-[(3,4-dimethoxyphenyl)methoxy]benzaldehyde
CID 60790504
2-chloro-5-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzoic acid
CID 106500538
2-chloro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 54919221
3-[(2-chloro-4-fluorophenyl)sulfonylmethyl]-5-(methoxymethyl)-1,2-oxazole
CID 146144239

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde?
The IUPAC name of 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde (CID 66156027) is 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde is COCc1cc(COc2cccc(Cl)c2C=O)no1.
What is the InChIKey of 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde?
The InChIKey is PVFNRKNUXUGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-17-8-10-5-9(15-19-10)7-18-13-4-2-3-12(14)11(13)6-16/h2-6H,7-8H2,1H3.
What are the key properties of 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde?
2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde has a molecular weight of 281.69 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 66156027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).