(E)-4-(2-acetamidophenoxy)but-2-enoic acid

C12H13NO4 — CID 55065855

IUPAC(E)-4-(2-acetamidophenoxy)but-2-enoic acid
SMILESCC(=O)Nc1ccccc1OC/C=C/C(=O)O
InChIInChI=1S/C12H13NO4/c1-9(14)13-10-5-2-3-6-11(10)17-8-4-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-4+
InChIKeyHTLYGTVJWZEHIH-QPJJXVBHSA-N
MW235.24 g/mol
LogP1.66
Rot. Bonds5

About (E)-4-(2-acetamidophenoxy)but-2-enoic acid

(E)-4-(2-acetamidophenoxy)but-2-enoic acid (PubChem CID 55065855) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-4-(2-acetamidophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-acetamidophenoxy)but-2-enoic acid
PubChem CID55065855
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(E)-4-(2-acetamidophenoxy)but-2-enoic acid
SMILESCC(=O)Nc1ccccc1OC/C=C/C(=O)O
InChIInChI=1S/C12H13NO4/c1-9(14)13-10-5-2-3-6-11(10)17-8-4-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-4+
InChIKeyHTLYGTVJWZEHIH-QPJJXVBHSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(E)-3-phenylprop-2-enoxy]phenyl]acetamide
CID 13123868
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
(E)-4-(2-iodophenoxy)but-2-enoic acid
CID 62342305
(E)-4-(2-chlorophenoxy)but-2-enoic acid
CID 62342104
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
CID 63653773
N-[2-(2-prop-2-enoxyethoxy)phenyl]acetamide
CID 86096394
4-(2-prop-1-enylphenoxy)but-2-enoic acid
CID 76940552
(2-acetamidophenyl) hypochlorite
CID 150463309
N-[2-[2-(2-methylphenoxy)ethoxy]phenyl]acetamide
CID 9017902
(E)-but-2-enedioic acid;N-(2-hydroxyphenyl)acetamide
CID 175230643

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-acetamidophenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(2-acetamidophenoxy)but-2-enoic acid (CID 55065855) is (E)-4-(2-acetamidophenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-acetamidophenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-acetamidophenoxy)but-2-enoic acid is CC(=O)Nc1ccccc1OC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-acetamidophenoxy)but-2-enoic acid?
The InChIKey is HTLYGTVJWZEHIH-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(14)13-10-5-2-3-6-11(10)17-8-4-7-12(15)16/h2-7H,8H2,1H3,(H,13,14)(H,15,16)/b7-4+.
What are the key properties of (E)-4-(2-acetamidophenoxy)but-2-enoic acid?
(E)-4-(2-acetamidophenoxy)but-2-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-acetamidophenoxy)but-2-enoic acid is sourced from PubChem (CID 55065855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).