methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C17H22FNO6 — CID 123806912

IUPACmethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1cc(OC)c(OC)cc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO6/c1-17(2,3)25-16(21)19-12(15(20)24-6)7-10-8-13(22-4)14(23-5)9-11(10)18/h8-9H,7H2,1-6H3
InChIKeyAULGUXBPYHOPSB-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.93
Rot. Bonds5

About methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 123806912) has the molecular formula C17H22FNO6 and a molecular weight of 355.36 g/mol. Its IUPAC name is methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID123806912
Molecular FormulaC17H22FNO6
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Namemethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(Cc1cc(OC)c(OC)cc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO6/c1-17(2,3)25-16(21)19-12(15(20)24-6)7-10-8-13(22-4)14(23-5)9-11(10)18/h8-9H,7H2,1-6H3
InChIKeyAULGUXBPYHOPSB-UHFFFAOYSA-N
XLogP2.93
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 123806912) is methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)C(Cc1cc(OC)c(OC)cc1F)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is AULGUXBPYHOPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO6/c1-17(2,3)25-16(21)19-12(15(20)24-6)7-10-8-13(22-4)14(23-5)9-11(10)18/h8-9H,7H2,1-6H3.
What are the key properties of methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 355.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 123806912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).