methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

C12H11Cl2NO3 — CID 44632534

IUPACmethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C12H11Cl2NO3/c1-17-12(16)6-8-5-11(15-18-8)7-2-3-9(13)10(14)4-7/h2-4,8H,5-6H2,1H3
InChIKeyUUZQTIWMNLQMKU-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.05
Rot. Bonds3

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

methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 44632534) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID44632534
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Namemethyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1
InChIInChI=1S/C12H11Cl2NO3/c1-17-12(16)6-8-5-11(15-18-8)7-2-3-9(13)10(14)4-7/h2-4,8H,5-6H2,1H3
InChIKeyUUZQTIWMNLQMKU-UHFFFAOYSA-N
XLogP3.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 44632534) is methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is COC(=O)CC1CC(c2ccc(Cl)c(Cl)c2)=NO1.
What is the InChIKey of methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is UUZQTIWMNLQMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-17-12(16)6-8-5-11(15-18-8)7-2-3-9(13)10(14)4-7/h2-4,8H,5-6H2,1H3.
What are the key properties of methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate?
methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 288.13 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 44632534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).