2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate

C21H19F2NO4 — CID 59157302

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1cccc(/C(=N\C)c2c(F)cccc2F)c1
InChIInChI=1S/C21H19F2NO4/c1-13(2)20(25)27-10-11-28-21(26)15-7-4-6-14(12-15)19(24-3)18-16(22)8-5-9-17(18)23/h4-9,12H,1,10-11H2,2-3H3/b24-19+
InChIKeyBFHBQIMFJDCCIC-LYBHJNIJSA-N
MW387.38 g/mol
LogP3.71
Rot. Bonds7

About 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate (PubChem CID 59157302) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate
PubChem CID59157302
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1cccc(/C(=N\C)c2c(F)cccc2F)c1
InChIInChI=1S/C21H19F2NO4/c1-13(2)20(25)27-10-11-28-21(26)15-7-4-6-14(12-15)19(24-3)18-16(22)8-5-9-17(18)23/h4-9,12H,1,10-11H2,2-3H3/b24-19+
InChIKeyBFHBQIMFJDCCIC-LYBHJNIJSA-N
XLogP3.71
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 134954934
CID 134954934
CID 154714988
CID 154714988
CID 2806511
CID 2806511
CID 101874964
CID 101874964
CID 21041174
CID 21041174
CID 54155748
CID 54155748
CID 54301926
CID 54301926
CID 58307800
CID 58307800
CID 59157182
CID 59157182
CID 59157205
CID 59157205
CID 59157222
CID 59157222
CID 59157229
CID 59157229

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate (CID 59157302) is 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate is C=C(C)C(=O)OCCOC(=O)c1cccc(/C(=N\C)c2c(F)cccc2F)c1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate?
The InChIKey is BFHBQIMFJDCCIC-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-13(2)20(25)27-10-11-28-21(26)15-7-4-6-14(12-15)19(24-3)18-16(22)8-5-9-17(18)23/h4-9,12H,1,10-11H2,2-3H3/b24-19+.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate has a molecular weight of 387.38 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 59157302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).