ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate

C16H18F3NO3 — CID 58922479

IUPACethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESC=CCOC/C(=C\C(=O)OCC)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-3-8-22-11-14(10-15(21)23-4-2)20-13-7-5-6-12(9-13)16(17,18)19/h3,5-7,9-10,20H,1,4,8,11H2,2H3/b14-10+
InChIKeyUFEDHLSRMRUVQU-GXDHUFHOSA-N
MW329.32 g/mol
LogP3.77
Rot. Bonds8

About ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate

ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 58922479) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID58922479
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESC=CCOC/C(=C\C(=O)OCC)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-3-8-22-11-14(10-15(21)23-4-2)20-13-7-5-6-12(9-13)16(17,18)19/h3,5-7,9-10,20H,1,4,8,11H2,2H3/b14-10+
InChIKeyUFEDHLSRMRUVQU-GXDHUFHOSA-N
XLogP3.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate (CID 58922479) is ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate is C=CCOC/C(=C\C(=O)OCC)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is UFEDHLSRMRUVQU-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-3-8-22-11-14(10-15(21)23-4-2)20-13-7-5-6-12(9-13)16(17,18)19/h3,5-7,9-10,20H,1,4,8,11H2,2H3/b14-10+.
What are the key properties of ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate?
ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 329.32 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-prop-2-enoxy-3-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 58922479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).