[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate

C17H11Cl2FN2O3 — CID 8627067

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate
SMILESCc1cccc(-c2nnc(COC(=O)c3cc(F)c(Cl)cc3Cl)o2)c1
InChIInChI=1S/C17H11Cl2FN2O3/c1-9-3-2-4-10(5-9)16-22-21-15(25-16)8-24-17(23)11-6-14(20)13(19)7-12(11)18/h2-7H,8H2,1H3
InChIKeyGCJJQZNAXTXWAQ-UHFFFAOYSA-N
MW381.19 g/mol
LogP4.85
Rot. Bonds4

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate (PubChem CID 8627067) has the molecular formula C17H11Cl2FN2O3 and a molecular weight of 381.19 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate
PubChem CID8627067
Molecular FormulaC17H11Cl2FN2O3
Molecular Weight381.19 g/mol
Exact Mass380.01
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate
SMILESCc1cccc(-c2nnc(COC(=O)c3cc(F)c(Cl)cc3Cl)o2)c1
InChIInChI=1S/C17H11Cl2FN2O3/c1-9-3-2-4-10(5-9)16-22-21-15(25-16)8-24-17(23)11-6-14(20)13(19)7-12(11)18/h2-7H,8H2,1H3
InChIKeyGCJJQZNAXTXWAQ-UHFFFAOYSA-N
XLogP4.85
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343649
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
CID 8845155
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 9340866
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 9201836
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491145
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxylate
CID 86887026
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetamidobenzoate
CID 9015747
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-2-carboxylate
CID 166189516
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484970
2-[(2,3-dichlorophenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 110655632
2-chloro-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319423

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate (CID 8627067) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate is Cc1cccc(-c2nnc(COC(=O)c3cc(F)c(Cl)cc3Cl)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate?
The InChIKey is GCJJQZNAXTXWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O3/c1-9-3-2-4-10(5-9)16-22-21-15(25-16)8-24-17(23)11-6-14(20)13(19)7-12(11)18/h2-7H,8H2,1H3.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate has a molecular weight of 381.19 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8627067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).