ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate

C13H20FNO4 — CID 102420138

IUPACethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO4/c1-5-18-11(16)7-6-10(14)8-9-15-12(17)19-13(2,3)4/h6-8H,5,9H2,1-4H3,(H,15,17)/b7-6+,10-8-
InChIKeyPKBGTGIUXHUNKE-QDJLDCPTSA-N
MW273.30 g/mol
LogP2.48
Rot. Bonds5

About ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate

ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate (PubChem CID 102420138) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate
PubChem CID102420138
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Nameethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate
SMILESCCOC(=O)/C=C/C(F)=C/CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO4/c1-5-18-11(16)7-6-10(14)8-9-15-12(17)19-13(2,3)4/h6-8H,5,9H2,1-4H3,(H,15,17)/b7-6+,10-8-
InChIKeyPKBGTGIUXHUNKE-QDJLDCPTSA-N
XLogP2.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate (CID 102420138) is ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate is CCOC(=O)/C=C/C(F)=C/CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate?
The InChIKey is PKBGTGIUXHUNKE-QDJLDCPTSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-5-18-11(16)7-6-10(14)8-9-15-12(17)19-13(2,3)4/h6-8H,5,9H2,1-4H3,(H,15,17)/b7-6+,10-8-.
What are the key properties of ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate?
ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate has a molecular weight of 273.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-4-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexa-2,4-dienoate is sourced from PubChem (CID 102420138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).