2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate

C18H24FNO3 — CID 91704866

IUPAC2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)Nc1ccccc1F
InChIInChI=1S/C18H24FNO3/c1-3-5-8-14(4-2)13-23-18(22)12-11-17(21)20-16-10-7-6-9-15(16)19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,20,21)/b12-11+
InChIKeyZIEAWDRMBBMLPE-VAWYXSNFSA-N
MW321.39 g/mol
LogP4.08
Rot. Bonds9

About 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate

2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate (PubChem CID 91704866) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
PubChem CID91704866
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/C(=O)Nc1ccccc1F
InChIInChI=1S/C18H24FNO3/c1-3-5-8-14(4-2)13-23-18(22)12-11-17(21)20-16-10-7-6-9-15(16)19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,20,21)/b12-11+
InChIKeyZIEAWDRMBBMLPE-VAWYXSNFSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate (CID 91704866) is 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate is CCCCC(CC)COC(=O)/C=C/C(=O)Nc1ccccc1F.
What is the InChIKey of 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
The InChIKey is ZIEAWDRMBBMLPE-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-3-5-8-14(4-2)13-23-18(22)12-11-17(21)20-16-10-7-6-9-15(16)19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,20,21)/b12-11+.
What are the key properties of 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate?
2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate has a molecular weight of 321.39 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-4-(2-fluoroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 91704866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).