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

C18H24FNO6 — CID 91107658

IUPACethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCCOC(=O)C(Cc1cc(OC)c(OC)cc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO6/c1-7-25-16(21)13(20-17(22)26-18(2,3)4)8-11-9-14(23-5)15(24-6)10-12(11)19/h9-10H,7-8H2,1-6H3
InChIKeyBLLRXBCIRFNPFR-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.32
Rot. Bonds6

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

ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 91107658) has the molecular formula C18H24FNO6 and a molecular weight of 369.39 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID91107658
Molecular FormulaC18H24FNO6
Molecular Weight369.39 g/mol
Exact Mass369.16
IUPAC Nameethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCCOC(=O)C(Cc1cc(OC)c(OC)cc1F)=NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO6/c1-7-25-16(21)13(20-17(22)26-18(2,3)4)8-11-9-14(23-5)15(24-6)10-12(11)19/h9-10H,7-8H2,1-6H3
InChIKeyBLLRXBCIRFNPFR-UHFFFAOYSA-N
XLogP3.32
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-5,6-dihydro-4H-oxazine-6-carboxylate
CID 25197797
Ethyl 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)acetate
CID 302556
Butyric acid, 4-(5-fluoro-2,3-dimethoxyphenyl)-, ethyl ester
CID 602890
Methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
CID 58147667
Ethyl 4-(3-fluoro-4,5-dimethoxyphenyl)butanoate
CID 58147733
Tert-butyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]butanoate
CID 58155412
methyl 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 68699542
Methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123150204
Methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123806912
Methyl 3-(2-fluoro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123914145
tert-butyl (E)-2-diazo-5-(3,4-dimethoxyphenyl)pent-4-enoate
CID 132583797
(2E)-3-(3,4-dimethoxyphenyl)-2-hydroxyiminopropanoic acid
CID 134834429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 91107658) is ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is CCOC(=O)C(Cc1cc(OC)c(OC)cc1F)=NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is BLLRXBCIRFNPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO6/c1-7-25-16(21)13(20-17(22)26-18(2,3)4)8-11-9-14(23-5)15(24-6)10-12(11)19/h9-10H,7-8H2,1-6H3.
What are the key properties of ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 369.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 91107658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).