(E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid

C13H15NO5 — CID 82036708

IUPAC(E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(OCCNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-18-10-2-4-11(5-3-10)19-9-8-14-12(15)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyOCJKVBHWHSDHHK-VOTSOKGWSA-N
MW265.27 g/mol
LogP0.83
Rot. Bonds7

About (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid

(E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 82036708) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid
PubChem CID82036708
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name(E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(OCCNC(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-18-10-2-4-11(5-3-10)19-9-8-14-12(15)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+
InChIKeyOCJKVBHWHSDHHK-VOTSOKGWSA-N
XLogP0.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 84557468
(E)-3-[4-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 26710370
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 94421928
methyl 3-[2-(4-methoxyphenoxy)ethylamino]-3-oxopropanoate
CID 84578757
2-(4-methoxyphenoxy)-N-(2-phenoxyethyl)acetamide
CID 2265793
N-[2-(4-methoxyphenoxy)ethyl]-2-phenoxyacetamide
CID 17468348
N-[3-(4-methoxyphenoxy)propyl]acetamide
CID 60578635
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 46442777
(E)-N-[2-(4-methoxyphenoxy)ethyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8935851
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid (CID 82036708) is (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid is COc1ccc(OCCNC(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is OCJKVBHWHSDHHK-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-10-2-4-11(5-3-10)19-9-8-14-12(15)6-7-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+.
What are the key properties of (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid?
(E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-methoxyphenoxy)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 82036708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).