(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid

C13H15NO6 — CID 60941052

IUPAC(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)/C=C/C(=O)O)cc1OCCO
InChIInChI=1S/C13H15NO6/c1-19-10-3-2-9(8-11(10)20-7-6-15)14-12(16)4-5-13(17)18/h2-5,8,15H,6-7H2,1H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyLHTJZEAORBAFIE-SNAWJCMRSA-N
MW281.26 g/mol
LogP0.65
Rot. Bonds7

About (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid

(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid (PubChem CID 60941052) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid
PubChem CID60941052
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(NC(=O)/C=C/C(=O)O)cc1OCCO
InChIInChI=1S/C13H15NO6/c1-19-10-3-2-9(8-11(10)20-7-6-15)14-12(16)4-5-13(17)18/h2-5,8,15H,6-7H2,1H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyLHTJZEAORBAFIE-SNAWJCMRSA-N
XLogP0.65
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
CID 55049598
2-hydroxyethyl N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]carbamate
CID 79346534
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
(Z)-4-[4-(2-hydroxyethoxy)anilino]-4-oxobut-2-enoic acid
CID 146213829
N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-2-methoxypropanamide
CID 112547835
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
CID 66173740
3-chloro-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-2,2-dimethylpropanamide
CID 63678845
2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 43696167
3-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]butanamide
CID 60837190
2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 76893076
(2S)-2-amino-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 61154260
2-(aminomethyl)-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-3-methylbutanamide
CID 65225450

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid (CID 60941052) is (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid is COc1ccc(NC(=O)/C=C/C(=O)O)cc1OCCO.
What is the InChIKey of (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid?
The InChIKey is LHTJZEAORBAFIE-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H15NO6/c1-19-10-3-2-9(8-11(10)20-7-6-15)14-12(16)4-5-13(17)18/h2-5,8,15H,6-7H2,1H3,(H,14,16)(H,17,18)/b5-4+.
What are the key properties of (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid has a molecular weight of 281.26 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60941052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).