(5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C18H9Cl3N2O4 — CID 23791819

IUPAC(5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1noc2ccc(Cl)cc12
InChIInChI=1S/C18H9Cl3N2O4/c1-8-14(16(22-26-8)15-11(20)3-2-4-12(15)21)18(24)25-17-10-7-9(19)5-6-13(10)27-23-17/h2-7H,1H3
InChIKeyNAWAMLQBJAPICC-UHFFFAOYSA-N
MW423.64 g/mol
LogP5.97
Rot. Bonds3

About (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

(5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 23791819) has the molecular formula C18H9Cl3N2O4 and a molecular weight of 423.64 g/mol. Its IUPAC name is (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID23791819
Molecular FormulaC18H9Cl3N2O4
Molecular Weight423.64 g/mol
Exact Mass421.96
IUPAC Name(5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1noc2ccc(Cl)cc12
InChIInChI=1S/C18H9Cl3N2O4/c1-8-14(16(22-26-8)15-11(20)3-2-4-12(15)21)18(24)25-17-10-7-9(19)5-6-13(10)27-23-17/h2-7H,1H3
InChIKeyNAWAMLQBJAPICC-UHFFFAOYSA-N
XLogP5.97
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 23791819) is (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1noc2ccc(Cl)cc12.
What is the InChIKey of (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is NAWAMLQBJAPICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3N2O4/c1-8-14(16(22-26-8)15-11(20)3-2-4-12(15)21)18(24)25-17-10-7-9(19)5-6-13(10)27-23-17/h2-7H,1H3.
What are the key properties of (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
(5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 423.64 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 23791819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).