2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid

C13H15NO5 — CID 76873636

IUPAC2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
SMILESCCOc1ccc(C=CC(=O)NOCC(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-2-18-11-6-3-10(4-7-11)5-8-12(15)14-19-9-13(16)17/h3-8H,2,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyJFEQZFIWALHZOT-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.23
Rot. Bonds7

About 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid

2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid (PubChem CID 76873636) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
PubChem CID76873636
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
SMILESCCOc1ccc(C=CC(=O)NOCC(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-2-18-11-6-3-10(4-7-11)5-8-12(15)14-19-9-13(16)17/h3-8H,2,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyJFEQZFIWALHZOT-UHFFFAOYSA-N
XLogP1.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-phenylmethoxyprop-2-enamide
CID 9227515
2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873640
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoic acid
CID 80750638
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
3-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953514
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid?
The IUPAC name of 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid (CID 76873636) is 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid is CCOc1ccc(C=CC(=O)NOCC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid?
The InChIKey is JFEQZFIWALHZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-18-11-6-3-10(4-7-11)5-8-12(15)14-19-9-13(16)17/h3-8H,2,9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid?
2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid has a molecular weight of 265.26 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid is sourced from PubChem (CID 76873636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).