ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate

C14H13F4NO3 — CID 175602789

IUPACethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate
SMILESCCOC(=O)C=CNCCC(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F4NO3/c1-2-22-11(21)4-6-19-5-3-10(20)8-7-9(15)13(17)14(18)12(8)16/h4,6-7,19H,2-3,5H2,1H3
InChIKeyWMZHXBOTHVMVPQ-UHFFFAOYSA-N
MW319.25 g/mol
LogP2.48
Rot. Bonds7

About ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate

ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate (PubChem CID 175602789) has the molecular formula C14H13F4NO3 and a molecular weight of 319.25 g/mol. Its IUPAC name is ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate
PubChem CID175602789
Molecular FormulaC14H13F4NO3
Molecular Weight319.25 g/mol
Exact Mass319.08
IUPAC Nameethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate
SMILESCCOC(=O)C=CNCCC(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F4NO3/c1-2-22-11(21)4-6-19-5-3-10(20)8-7-9(15)13(17)14(18)12(8)16/h4,6-7,19H,2-3,5H2,1H3
InChIKeyWMZHXBOTHVMVPQ-UHFFFAOYSA-N
XLogP2.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate?
The IUPAC name of ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate (CID 175602789) is ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate?
The canonical SMILES for ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate is CCOC(=O)C=CNCCC(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate?
The InChIKey is WMZHXBOTHVMVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO3/c1-2-22-11(21)4-6-19-5-3-10(20)8-7-9(15)13(17)14(18)12(8)16/h4,6-7,19H,2-3,5H2,1H3.
What are the key properties of ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate?
ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate has a molecular weight of 319.25 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-oxo-3-(2,3,4,5-tetrafluorophenyl)propyl]amino]prop-2-enoate is sourced from PubChem (CID 175602789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).