(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid

C12H15NO3 — CID 62343701

IUPAC(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid
SMILESCN(C)c1cccc(OC/C=C/C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-13(2)10-5-3-6-11(9-10)16-8-4-7-12(14)15/h3-7,9H,8H2,1-2H3,(H,14,15)/b7-4+
InChIKeyVXDKXFXGNHBRQK-QPJJXVBHSA-N
MW221.26 g/mol
LogP1.77
Rot. Bonds5

About (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid

(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid (PubChem CID 62343701) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid
PubChem CID62343701
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid
SMILESCN(C)c1cccc(OC/C=C/C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-13(2)10-5-3-6-11(9-10)16-8-4-7-12(14)15/h3-7,9H,8H2,1-2H3,(H,14,15)/b7-4+
InChIKeyVXDKXFXGNHBRQK-QPJJXVBHSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[3-(dimethylamino)phenoxy]but-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)-4-(3-ethoxyphenoxy)but-2-enoic acid
CID 62341931
(E)-4-(3-fluorophenoxy)but-2-enoic acid
CID 62342887
3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline
CID 77051116
4-(3-cyanophenoxy)but-2-enoic acid
CID 76940598
3-[5-[[3-(dimethylamino)phenoxy]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76918378
(E)-3-[6-[3-(dimethylamino)phenoxy]-3-pyridinyl]prop-2-enoic acid
CID 80638679
2-[3-(dimethylamino)phenoxy]-1-phenylethanone
CID 60773053
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22683634
[3-(dimethylamino)phenyl] N-benzyl-N-methylcarbamate
CID 13371954
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
4-(3,5-difluorophenoxy)but-2-enoic acid
CID 76949345

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid?
The IUPAC name of (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid (CID 62343701) is (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid is CN(C)c1cccc(OC/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid?
The InChIKey is VXDKXFXGNHBRQK-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13(2)10-5-3-6-11(9-10)16-8-4-7-12(14)15/h3-7,9H,8H2,1-2H3,(H,14,15)/b7-4+.
What are the key properties of (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid?
(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid is sourced from PubChem (CID 62343701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).