(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid

C12H10ClNO3 — CID 55236523

IUPAC(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H10ClNO3/c1-8(4-12(15)16)7-17-11-3-2-9(6-14)5-10(11)13/h2-5H,7H2,1H3,(H,15,16)/b8-4+
InChIKeyAELOJUNDGDWZIR-XBXARRHUSA-N
MW251.67 g/mol
LogP2.62
Rot. Bonds4

About (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid

(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid (PubChem CID 55236523) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
PubChem CID55236523
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H10ClNO3/c1-8(4-12(15)16)7-17-11-3-2-9(6-14)5-10(11)13/h2-5H,7H2,1H3,(H,15,16)/b8-4+
InChIKeyAELOJUNDGDWZIR-XBXARRHUSA-N
XLogP2.62
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-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

4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
3-chloro-4-(2,3-dichloroprop-2-enoxy)benzonitrile
CID 79168432
2-(2-chloro-4-cyanophenoxy)-N-methyl-N-phenylacetamide
CID 8975576
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
2-(2-chloro-4-cyanophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8976737
2-(2-chloro-4-cyanophenoxy)-N-(2-methylpropyl)acetamide
CID 8976368
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile
CID 60561510
2-(2-chloro-4-cyanophenoxy)-N-ethyl-N-phenylacetamide
CID 8976144
2-(2-chloro-4-cyanophenoxy)-N-(4-methoxyphenyl)acetamide
CID 8975814
4-(2-amino-2-methylpropoxy)-3-chlorobenzonitrile
CID 64536195

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid (CID 55236523) is (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)COc1ccc(C#N)cc1Cl.
What is the InChIKey of (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid?
The InChIKey is AELOJUNDGDWZIR-XBXARRHUSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-8(4-12(15)16)7-17-11-3-2-9(6-14)5-10(11)13/h2-5H,7H2,1H3,(H,15,16)/b8-4+.
What are the key properties of (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid?
(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid has a molecular weight of 251.67 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 55236523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).