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

C18H11Cl3FNO3 — CID 4298148

IUPAC[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H11Cl3FNO3/c1-9-11(8-25-18(24)10-5-6-15(22)14(21)7-10)17(23-26-9)16-12(19)3-2-4-13(16)20/h2-7H,8H2,1H3
InChIKeyCPMZAJNQOTYBTO-UHFFFAOYSA-N
MW414.65 g/mol
LogP6.11
Rot. Bonds4

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

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate (PubChem CID 4298148) has the molecular formula C18H11Cl3FNO3 and a molecular weight of 414.65 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate
PubChem CID4298148
Molecular FormulaC18H11Cl3FNO3
Molecular Weight414.65 g/mol
Exact Mass412.98
IUPAC Name[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H11Cl3FNO3/c1-9-11(8-25-18(24)10-5-6-15(22)14(21)7-10)17(23-26-9)16-12(19)3-2-4-13(16)20/h2-7H,8H2,1H3
InChIKeyCPMZAJNQOTYBTO-UHFFFAOYSA-N
XLogP6.11
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.65
LogP ≤ 56.11
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 3-chloro-4-fluorobenzoate?
The IUPAC name of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate (CID 4298148) is [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate?
The canonical SMILES for [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate is Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate?
The InChIKey is CPMZAJNQOTYBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3FNO3/c1-9-11(8-25-18(24)10-5-6-15(22)14(21)7-10)17(23-26-9)16-12(19)3-2-4-13(16)20/h2-7H,8H2,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate?
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl 3-chloro-4-fluorobenzoate has a molecular weight of 414.65 g/mol, XLogP of 6.11, 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 3-chloro-4-fluorobenzoate is sourced from PubChem (CID 4298148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).