methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate

C16H13Cl2NO5 — CID 11222452

IUPACmethyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cc(-c2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C16H13Cl2NO5/c1-8(16(21)22-3)15(23-9(2)20)14-7-13(19-24-14)11-5-4-10(17)6-12(11)18/h4-7,15H,1H2,2-3H3
InChIKeyYGKLITORTONEJM-UHFFFAOYSA-N
MW370.19 g/mol
LogP3.98
Rot. Bonds5

About methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate

methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate (PubChem CID 11222452) has the molecular formula C16H13Cl2NO5 and a molecular weight of 370.19 g/mol. Its IUPAC name is methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate
PubChem CID11222452
Molecular FormulaC16H13Cl2NO5
Molecular Weight370.19 g/mol
Exact Mass369.02
IUPAC Namemethyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cc(-c2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C16H13Cl2NO5/c1-8(16(21)22-3)15(23-9(2)20)14-7-13(19-24-14)11-5-4-10(17)6-12(11)18/h4-7,15H,1H2,2-3H3
InChIKeyYGKLITORTONEJM-UHFFFAOYSA-N
XLogP3.98
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate (CID 11222452) is methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1cc(-c2ccc(Cl)cc2Cl)no1.
What is the InChIKey of methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate?
The InChIKey is YGKLITORTONEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO5/c1-8(16(21)22-3)15(23-9(2)20)14-7-13(19-24-14)11-5-4-10(17)6-12(11)18/h4-7,15H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate?
methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate has a molecular weight of 370.19 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 11222452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).