(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid

C13H15NO4 — CID 6389910

IUPAC(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid
SMILESCOCc1ccc(NC(=O)/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-9(7-12(15)16)13(17)14-11-5-3-10(4-6-11)8-18-2/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)/b9-7+
InChIKeyXOUUHBUTSPLKIH-VQHVLOKHSA-N
MW249.27 g/mol
LogP1.80
Rot. Bonds5

About (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid

(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 6389910) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid
PubChem CID6389910
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid
SMILESCOCc1ccc(NC(=O)/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO4/c1-9(7-12(15)16)13(17)14-11-5-3-10(4-6-11)8-18-2/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)/b9-7+
InChIKeyXOUUHBUTSPLKIH-VQHVLOKHSA-N
XLogP1.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.80
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

(Z)-3-methyl-4-oxo-4-(4-phenylanilino)but-2-enoic acid
CID 19133057
methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
CID 114253179
3-bromo-N-[4-(methoxymethyl)phenyl]prop-2-ynamide
CID 130699539
N-[4-[(4-amino-2-methyl-4-oxobut-2-enoyl)amino]phenyl]-2-methylbut-2-enediamide
CID 54379503
(Z)-3-methyl-4-oxo-4-[4-(phenylmethoxycarbonylamino)phenyl]but-2-enoic acid
CID 10806988
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
methoxymethylbenzene;methyl acetate
CID 54330728
3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
N-(4-iodophenyl)-4-(methoxymethyl)benzamide
CID 8571988
(2Z,6E)-7-[(2Z)-2-ethylidenehydrazinyl]-N-[4-(methoxymethyl)phenyl]-3-methylhepta-2,6-dien-4-ynamide
CID 134173858
(E)-N-(4-butylphenyl)-2-methylpent-2-enamide
CID 142913201
4-(methoxymethyl)-N-(4-methylsulfanylphenyl)benzamide
CID 9153906

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid (CID 6389910) is (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid is COCc1ccc(NC(=O)/C(C)=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is XOUUHBUTSPLKIH-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(7-12(15)16)13(17)14-11-5-3-10(4-6-11)8-18-2/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)/b9-7+.
What are the key properties of (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid?
(E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(methoxymethyl)anilino]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 6389910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).