ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C20H18Cl2FNO3 — CID 163378668

IUPACethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-c3ccc(C)cc3Cl)c(F)cc2Cl)=NO1
InChIInChI=1S/C20H18Cl2FNO3/c1-4-26-19(25)20(3)10-18(24-27-20)14-8-13(17(23)9-16(14)22)12-6-5-11(2)7-15(12)21/h5-9H,4,10H2,1-3H3
InChIKeyIGGCCIYWVJWCML-UHFFFAOYSA-N
MW410.27 g/mol
LogP5.55
Rot. Bonds4

About ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 163378668) has the molecular formula C20H18Cl2FNO3 and a molecular weight of 410.27 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID163378668
Molecular FormulaC20H18Cl2FNO3
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Nameethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-c3ccc(C)cc3Cl)c(F)cc2Cl)=NO1
InChIInChI=1S/C20H18Cl2FNO3/c1-4-26-19(25)20(3)10-18(24-27-20)14-8-13(17(23)9-16(14)22)12-6-5-11(2)7-15(12)21/h5-9H,4,10H2,1-3H3
InChIKeyIGGCCIYWVJWCML-UHFFFAOYSA-N
XLogP5.55
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.27
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 163378668) is ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cc(-c3ccc(C)cc3Cl)c(F)cc2Cl)=NO1.
What is the InChIKey of ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is IGGCCIYWVJWCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FNO3/c1-4-26-19(25)20(3)10-18(24-27-20)14-8-13(17(23)9-16(14)22)12-6-5-11(2)7-15(12)21/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 410.27 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-5-(2-chloro-4-methylphenyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163378668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).