[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate

C22H18ClFN4O3 — CID 27373390

IUPAC[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3nc(-c4cccc(Cl)c4)oc3C)c2C)cc1F
InChIInChI=1S/C22H18ClFN4O3/c1-12-7-8-17(10-18(12)24)28-13(2)20(26-27-28)22(29)30-11-19-14(3)31-21(25-19)15-5-4-6-16(23)9-15/h4-10H,11H2,1-3H3
InChIKeyCODLHOFFIJGSFZ-UHFFFAOYSA-N
MW440.86 g/mol
LogP5.00
Rot. Bonds5

About [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate

[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 27373390) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID27373390
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3nc(-c4cccc(Cl)c4)oc3C)c2C)cc1F
InChIInChI=1S/C22H18ClFN4O3/c1-12-7-8-17(10-18(12)24)28-13(2)20(26-27-28)22(29)30-11-19-14(3)31-21(25-19)15-5-4-6-16(23)9-15/h4-10H,11H2,1-3H3
InChIKeyCODLHOFFIJGSFZ-UHFFFAOYSA-N
XLogP5.00
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate (CID 27373390) is [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nnc(C(=O)OCc3nc(-c4cccc(Cl)c4)oc3C)c2C)cc1F.
What is the InChIKey of [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is CODLHOFFIJGSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-12-7-8-17(10-18(12)24)28-13(2)20(26-27-28)22(29)30-11-19-14(3)31-21(25-19)15-5-4-6-16(23)9-15/h4-10H,11H2,1-3H3.
What are the key properties of [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 440.86 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 27373390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).