(E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid

C14H19NO4 — CID 116910737

IUPAC(E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid
SMILESCOc1ccc(C(/C=C/C(=O)O)N(C)C)c(OC)c1
InChIInChI=1S/C14H19NO4/c1-15(2)12(7-8-14(16)17)11-6-5-10(18-3)9-13(11)19-4/h5-9,12H,1-4H3,(H,16,17)/b8-7+
InChIKeyAJPNRNNGZSOLAD-BQYQJAHWSA-N
MW265.31 g/mol
LogP1.95
Rot. Bonds6

About (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid

(E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid (PubChem CID 116910737) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid
PubChem CID116910737
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid
SMILESCOc1ccc(C(/C=C/C(=O)O)N(C)C)c(OC)c1
InChIInChI=1S/C14H19NO4/c1-15(2)12(7-8-14(16)17)11-6-5-10(18-3)9-13(11)19-4/h5-9,12H,1-4H3,(H,16,17)/b8-7+
InChIKeyAJPNRNNGZSOLAD-BQYQJAHWSA-N
XLogP1.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethoxyphenyl)propanedial
CID 98587471
1-(2,4-dimethoxyphenyl)-1-(dimethylamino)-2-methylpropan-2-ol
CID 116911329
2-(2,4-dimethoxyphenyl)-N',N'-dimethylpropanehydrazide
CID 116848082
2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216782
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
CID 115236962
3-[1-(2,4-dimethoxyphenyl)ethyl-ethylamino]-2-methylpropanoic acid
CID 65062094
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
3-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953323

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid (CID 116910737) is (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid is COc1ccc(C(/C=C/C(=O)O)N(C)C)c(OC)c1.
What is the InChIKey of (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid?
The InChIKey is AJPNRNNGZSOLAD-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15(2)12(7-8-14(16)17)11-6-5-10(18-3)9-13(11)19-4/h5-9,12H,1-4H3,(H,16,17)/b8-7+.
What are the key properties of (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid?
(E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dimethoxyphenyl)-4-(dimethylamino)but-2-enoic acid is sourced from PubChem (CID 116910737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).