2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate

C20H17F2NO4 — CID 59157384

IUPAC2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate
SMILESC=CC(=O)OCCOC(=O)c1cccc(/C(=N\C)c2c(F)cccc2F)c1
InChIInChI=1S/C20H17F2NO4/c1-3-17(24)26-10-11-27-20(25)14-7-4-6-13(12-14)19(23-2)18-15(21)8-5-9-16(18)22/h3-9,12H,1,10-11H2,2H3/b23-19+
InChIKeyYAVAWAMMKIJRGI-FCDQGJHFSA-N
MW373.36 g/mol
LogP3.32
Rot. Bonds7

About 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate

2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate (PubChem CID 59157384) has the molecular formula C20H17F2NO4 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate
PubChem CID59157384
Molecular FormulaC20H17F2NO4
Molecular Weight373.36 g/mol
Exact Mass373.11
IUPAC Name2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate
SMILESC=CC(=O)OCCOC(=O)c1cccc(/C(=N\C)c2c(F)cccc2F)c1
InChIInChI=1S/C20H17F2NO4/c1-3-17(24)26-10-11-27-20(25)14-7-4-6-13(12-14)19(23-2)18-15(21)8-5-9-16(18)22/h3-9,12H,1,10-11H2,2H3/b23-19+
InChIKeyYAVAWAMMKIJRGI-FCDQGJHFSA-N
XLogP3.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate (CID 59157384) is 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate is C=CC(=O)OCCOC(=O)c1cccc(/C(=N\C)c2c(F)cccc2F)c1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate?
The InChIKey is YAVAWAMMKIJRGI-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H17F2NO4/c1-3-17(24)26-10-11-27-20(25)14-7-4-6-13(12-14)19(23-2)18-15(21)8-5-9-16(18)22/h3-9,12H,1,10-11H2,2H3/b23-19+.
What are the key properties of 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate?
2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate has a molecular weight of 373.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 3-[C-(2,6-difluorophenyl)-N-methylcarbonimidoyl]benzoate is sourced from PubChem (CID 59157384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).