3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde

C19H13ClN2O3 — CID 145101943

IUPAC3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde
SMILESCc1ccc(C)c2oc(-c3noc(-c4ccc(C=O)cc4Cl)n3)cc12
InChIInChI=1S/C19H13ClN2O3/c1-10-3-4-11(2)17-14(10)8-16(24-17)18-21-19(25-22-18)13-6-5-12(9-23)7-15(13)20/h3-9H,1-2H3
InChIKeyZMYOKSGUCYVNSW-UHFFFAOYSA-N
MW352.78 g/mol
LogP5.23
Rot. Bonds3

About 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde

3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde (PubChem CID 145101943) has the molecular formula C19H13ClN2O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde
PubChem CID145101943
Molecular FormulaC19H13ClN2O3
Molecular Weight352.78 g/mol
Exact Mass352.06
IUPAC Name3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde
SMILESCc1ccc(C)c2oc(-c3noc(-c4ccc(C=O)cc4Cl)n3)cc12
InChIInChI=1S/C19H13ClN2O3/c1-10-3-4-11(2)17-14(10)8-16(24-17)18-21-19(25-22-18)13-6-5-12(9-23)7-15(13)20/h3-9H,1-2H3
InChIKeyZMYOKSGUCYVNSW-UHFFFAOYSA-N
XLogP5.23
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.78
LogP ≤ 55.23
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

4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorobenzoic acid
CID 121414287
methyl 3-amino-4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 121414266
2-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-prop-1-en-2-ylaniline
CID 163880214
4-(7-chloro-1-benzofuran-2-yl)-3-methylbenzaldehyde
CID 114732125
[4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 139417046
[4-[5-(7-chloro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 139417099
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 103083253
4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 100559235
3-[5-(2-methyl-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 168864527
3-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 1372272
4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde
CID 81448180
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde?
The IUPAC name of 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde (CID 145101943) is 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde is Cc1ccc(C)c2oc(-c3noc(-c4ccc(C=O)cc4Cl)n3)cc12.
What is the InChIKey of 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde?
The InChIKey is ZMYOKSGUCYVNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3/c1-10-3-4-11(2)17-14(10)8-16(24-17)18-21-19(25-22-18)13-6-5-12(9-23)7-15(13)20/h3-9H,1-2H3.
What are the key properties of 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde?
3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde has a molecular weight of 352.78 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]benzaldehyde is sourced from PubChem (CID 145101943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).