[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate

C18H12Cl3NO3 — CID 2726307

IUPAC[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl3NO3/c1-10-13(9-24-18(23)11-5-7-12(19)8-6-11)17(22-25-10)16-14(20)3-2-4-15(16)21/h2-8H,9H2,1H3
InChIKeyJKZCBSHDYCWWMM-UHFFFAOYSA-N
MW396.66 g/mol
LogP5.97
Rot. Bonds4

About [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate (PubChem CID 2726307) has the molecular formula C18H12Cl3NO3 and a molecular weight of 396.66 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate
PubChem CID2726307
Molecular FormulaC18H12Cl3NO3
Molecular Weight396.66 g/mol
Exact Mass394.99
IUPAC Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl3NO3/c1-10-13(9-24-18(23)11-5-7-12(19)8-6-11)17(22-25-10)16-14(20)3-2-4-15(16)21/h2-8H,9H2,1H3
InChIKeyJKZCBSHDYCWWMM-UHFFFAOYSA-N
XLogP5.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate?
The IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate (CID 2726307) is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate is Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate?
The InChIKey is JKZCBSHDYCWWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3NO3/c1-10-13(9-24-18(23)11-5-7-12(19)8-6-11)17(22-25-10)16-14(20)3-2-4-15(16)21/h2-8H,9H2,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate?
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate has a molecular weight of 396.66 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 2726307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).