[2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone

C22H16ClN3O2 — CID 19330668

IUPAC[2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone
SMILESCc1c(N)cccc1-c1noc(-c2ccccc2C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H16ClN3O2/c1-13-16(7-4-8-19(13)24)21-25-22(28-26-21)18-6-3-2-5-17(18)20(27)14-9-11-15(23)12-10-14/h2-12H,24H2,1H3
InChIKeyIQKMYKPPXDJIIS-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.18
Rot. Bonds4

About [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone

[2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone (PubChem CID 19330668) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone
PubChem CID19330668
Molecular FormulaC22H16ClN3O2
Molecular Weight389.84 g/mol
Exact Mass389.09
IUPAC Name[2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone
SMILESCc1c(N)cccc1-c1noc(-c2ccccc2C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H16ClN3O2/c1-13-16(7-4-8-19(13)24)21-25-22(28-26-21)18-6-3-2-5-17(18)20(27)14-9-11-15(23)12-10-14/h2-12H,24H2,1H3
InChIKeyIQKMYKPPXDJIIS-UHFFFAOYSA-N
XLogP5.18
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone (CID 19330668) is [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone is Cc1c(N)cccc1-c1noc(-c2ccccc2C(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone?
The InChIKey is IQKMYKPPXDJIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2/c1-13-16(7-4-8-19(13)24)21-25-22(28-26-21)18-6-3-2-5-17(18)20(27)14-9-11-15(23)12-10-14/h2-12H,24H2,1H3.
What are the key properties of [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone?
[2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone has a molecular weight of 389.84 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 19330668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).