3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide

C21H20Cl2N2O3 — CID 3329237

IUPAC3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide
SMILESCOc1c(Cl)cc(-c2noc(C)c2C(=O)NCCc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-12-4-6-14(7-5-12)8-9-24-21(26)18-13(2)28-25-19(18)15-10-16(22)20(27-3)17(23)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,24,26)
InChIKeyHVRSJAALISZWTB-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.25
Rot. Bonds6

About 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide

3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide (PubChem CID 3329237) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide
PubChem CID3329237
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide
SMILESCOc1c(Cl)cc(-c2noc(C)c2C(=O)NCCc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C21H20Cl2N2O3/c1-12-4-6-14(7-5-12)8-9-24-21(26)18-13(2)28-25-19(18)15-10-16(22)20(27-3)17(23)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,24,26)
InChIKeyHVRSJAALISZWTB-UHFFFAOYSA-N
XLogP5.25
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide (CID 3329237) is 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide is COc1c(Cl)cc(-c2noc(C)c2C(=O)NCCc2ccc(C)cc2)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide?
The InChIKey is HVRSJAALISZWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-12-4-6-14(7-5-12)8-9-24-21(26)18-13(2)28-25-19(18)15-10-16(22)20(27-3)17(23)11-15/h4-7,10-11H,8-9H2,1-3H3,(H,24,26).
What are the key properties of 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide?
3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-methoxyphenyl)-5-methyl-N-[2-(4-methylphenyl)ethyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3329237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).