ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate

C18H11Cl4NO3 — CID 131868454

IUPACethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)noc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H11Cl4NO3/c1-2-25-18(24)15-16(9-3-5-11(19)13(21)7-9)23-26-17(15)10-4-6-12(20)14(22)8-10/h3-8H,2H2,1H3
InChIKeyKQNBAXDSXQYRFK-UHFFFAOYSA-N
MW431.10 g/mol
LogP6.80
Rot. Bonds4

About ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate

ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 131868454) has the molecular formula C18H11Cl4NO3 and a molecular weight of 431.10 g/mol. Its IUPAC name is ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID131868454
Molecular FormulaC18H11Cl4NO3
Molecular Weight431.10 g/mol
Exact Mass428.95
IUPAC Nameethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)noc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H11Cl4NO3/c1-2-25-18(24)15-16(9-3-5-11(19)13(21)7-9)23-26-17(15)10-4-6-12(20)14(22)8-10/h3-8H,2H2,1H3
InChIKeyKQNBAXDSXQYRFK-UHFFFAOYSA-N
XLogP6.80
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.10
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
ethyl 3-(3,4-dichlorophenyl)-5-hydroxypyridine-4-carboxylate
CID 133092814
ethyl 5-amino-4-(3,4-dichlorophenyl)-1,2-oxazole-3-carboxylate
CID 91872842
ethyl 5-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71266194
ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 134588402
ethyl 5-amino-3-(3,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylate
CID 25219814
ethyl 3-phenyl-5-(3-phenyl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094776
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 5-amino-3-(4-bromophenyl)-1,2-oxazole-4-carboxylate
CID 59145411
ethyl 3-(4-chlorophenyl)-5-(2-methylpropanoylamino)-1,2-oxazole-4-carboxylate
CID 108742858
ethyl 2-(3,4-dichlorophenyl)-5-fluorobenzoate
CID 134623240

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate (CID 131868454) is ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)noc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is KQNBAXDSXQYRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl4NO3/c1-2-25-18(24)15-16(9-3-5-11(19)13(21)7-9)23-26-17(15)10-4-6-12(20)14(22)8-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate?
ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 431.10 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 131868454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).