4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde

C17H13Cl2NO2 — CID 59407445

IUPAC4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C=O)cc2)=NO1
InChIInChI=1S/C17H13Cl2NO2/c1-17(13-6-14(18)8-15(19)7-13)9-16(20-22-17)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3
InChIKeyXIOVRTBJZCQSJY-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.85
Rot. Bonds3

About 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde

4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde (PubChem CID 59407445) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde
PubChem CID59407445
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde
SMILESCC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C=O)cc2)=NO1
InChIInChI=1S/C17H13Cl2NO2/c1-17(13-6-14(18)8-15(19)7-13)9-16(20-22-17)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3
InChIKeyXIOVRTBJZCQSJY-UHFFFAOYSA-N
XLogP4.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde (CID 59407445) is 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde is CC1(c2cc(Cl)cc(Cl)c2)CC(c2ccc(C=O)cc2)=NO1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde?
The InChIKey is XIOVRTBJZCQSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c1-17(13-6-14(18)8-15(19)7-13)9-16(20-22-17)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde?
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde has a molecular weight of 334.20 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde is sourced from PubChem (CID 59407445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).