(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid

C11H10FNO5 — CID 55236912

IUPAC(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FNO5/c1-7(4-11(14)15)6-18-8-2-3-10(13(16)17)9(12)5-8/h2-5H,6H2,1H3,(H,14,15)/b7-4+
InChIKeyFYJDHAGEOXSQHY-QPJJXVBHSA-N
MW255.20 g/mol
LogP2.14
Rot. Bonds5

About (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid

(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid (PubChem CID 55236912) has the molecular formula C11H10FNO5 and a molecular weight of 255.20 g/mol. Its IUPAC name is (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
PubChem CID55236912
Molecular FormulaC11H10FNO5
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Name(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FNO5/c1-7(4-11(14)15)6-18-8-2-3-10(13(16)17)9(12)5-8/h2-5H,6H2,1H3,(H,14,15)/b7-4+
InChIKeyFYJDHAGEOXSQHY-QPJJXVBHSA-N
XLogP2.14
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
benzyl 2-(3-fluoro-4-nitrophenoxy)acetate
CID 118213600
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
ethyl 5-(3-fluoro-4-nitrophenoxy)-4-oxopentanoate
CID 103484937
N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid (CID 55236912) is (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)COc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid?
The InChIKey is FYJDHAGEOXSQHY-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10FNO5/c1-7(4-11(14)15)6-18-8-2-3-10(13(16)17)9(12)5-8/h2-5H,6H2,1H3,(H,14,15)/b7-4+.
What are the key properties of (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid?
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid has a molecular weight of 255.20 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 55236912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).