(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid

C14H14FNO5 — CID 104781366

IUPAC(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(NC(=O)C2COCCO2)ccc1F
InChIInChI=1S/C14H14FNO5/c15-11-3-2-10(7-9(11)1-4-13(17)18)16-14(19)12-8-20-5-6-21-12/h1-4,7,12H,5-6,8H2,(H,16,19)(H,17,18)/b4-1+
InChIKeyXYOFACDHZNCVIF-DAFODLJHSA-N
MW295.27 g/mol
LogP1.28
Rot. Bonds4

About (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid

(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 104781366) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid
PubChem CID104781366
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Name(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(NC(=O)C2COCCO2)ccc1F
InChIInChI=1S/C14H14FNO5/c15-11-3-2-10(7-9(11)1-4-13(17)18)16-14(19)12-8-20-5-6-21-12/h1-4,7,12H,5-6,8H2,(H,16,19)(H,17,18)/b4-1+
InChIKeyXYOFACDHZNCVIF-DAFODLJHSA-N
XLogP1.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114827205
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[5-[(2,2-dimethylcyclopropanecarbonyl)amino]-2-fluorophenyl]prop-2-enoic acid
CID 107003025
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
(2S)-N-phenyl-1,4-dioxane-2-carboxamide
CID 39885866
(2S)-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 94130346
N-(3-chloro-4-hydroxyphenyl)-1,4-dioxane-2-carboxamide
CID 64788498
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
N-(3-amino-4-methylphenyl)-1,4-dioxane-2-carboxamide
CID 55110602
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1,4-dioxane-2-carboxamide
CID 49169137
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid (CID 104781366) is (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(NC(=O)C2COCCO2)ccc1F.
What is the InChIKey of (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is XYOFACDHZNCVIF-DAFODLJHSA-N. The full InChI is InChI=1S/C14H14FNO5/c15-11-3-2-10(7-9(11)1-4-13(17)18)16-14(19)12-8-20-5-6-21-12/h1-4,7,12H,5-6,8H2,(H,16,19)(H,17,18)/b4-1+.
What are the key properties of (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid?
(E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 295.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1,4-dioxane-2-carbonylamino)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 104781366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).