ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate

C15H17Cl2NO3 — CID 44632663

IUPACethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C15H17Cl2NO3/c1-4-20-14(19)15(2,3)13-8-12(18-21-13)9-5-6-10(16)11(17)7-9/h5-7,13H,4,8H2,1-3H3
InChIKeyTYZLIPHCJYLJPL-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.08
Rot. Bonds4

About ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate

ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate (PubChem CID 44632663) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
PubChem CID44632663
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Nameethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C15H17Cl2NO3/c1-4-20-14(19)15(2,3)13-8-12(18-21-13)9-5-6-10(16)11(17)7-9/h5-7,13H,4,8H2,1-3H3
InChIKeyTYZLIPHCJYLJPL-UHFFFAOYSA-N
XLogP4.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate (CID 44632663) is ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
The InChIKey is TYZLIPHCJYLJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-4-20-14(19)15(2,3)13-8-12(18-21-13)9-5-6-10(16)11(17)7-9/h5-7,13H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate?
ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate has a molecular weight of 330.21 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 44632663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).