[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate

C16H11ClFN3O3 — CID 16600204

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H11ClFN3O3/c17-10-3-6-13(19)12(7-10)16(22)23-8-14-20-15(21-24-14)9-1-4-11(18)5-2-9/h1-7H,8,19H2
InChIKeyNHPIIAVPRVJSMW-UHFFFAOYSA-N
MW347.73 g/mol
LogP3.47
Rot. Bonds4

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate (PubChem CID 16600204) has the molecular formula C16H11ClFN3O3 and a molecular weight of 347.73 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
PubChem CID16600204
Molecular FormulaC16H11ClFN3O3
Molecular Weight347.73 g/mol
Exact Mass347.05
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H11ClFN3O3/c17-10-3-6-13(19)12(7-10)16(22)23-8-14-20-15(21-24-14)9-1-4-11(18)5-2-9/h1-7H,8,19H2
InChIKeyNHPIIAVPRVJSMW-UHFFFAOYSA-N
XLogP3.47
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 8520210
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
CID 18138336
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234
[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-difluorobenzoate
CID 46856583
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate
CID 16611773
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 8837591
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 36757641
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate (CID 16600204) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate?
The InChIKey is NHPIIAVPRVJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3O3/c17-10-3-6-13(19)12(7-10)16(22)23-8-14-20-15(21-24-14)9-1-4-11(18)5-2-9/h1-7H,8,19H2.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate has a molecular weight of 347.73 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 16600204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).