4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid

C13H12ClNO3 — CID 77101568

IUPAC4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C13H12ClNO3/c1-2-10(13(16)17)5-6-18-12-4-3-9(8-15)7-11(12)14/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyJTQWIRDOLAHZFS-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.01
Rot. Bonds5

About 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid

4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid (PubChem CID 77101568) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
PubChem CID77101568
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C13H12ClNO3/c1-2-10(13(16)17)5-6-18-12-4-3-9(8-15)7-11(12)14/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyJTQWIRDOLAHZFS-UHFFFAOYSA-N
XLogP3.01
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
CID 55236523
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-ethyl-N-phenylacetamide
CID 8976144
(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
CID 114042584
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
2-(2-chloro-4-cyanophenoxy)-N-methyl-N-phenylacetamide
CID 8975576
3-chloro-4-(2,3-dichloroprop-2-enoxy)benzonitrile
CID 79168432
4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
CID 77076361
2-(2-chloro-4-cyanophenoxy)-N-[(2R)-octan-2-yl]acetamide
CID 8978141
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
2-(2-chloro-4-cyanophenoxy)-N-(2-methylpropyl)acetamide
CID 8976368

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid (CID 77101568) is 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid is CCC(=CCOc1ccc(C#N)cc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid?
The InChIKey is JTQWIRDOLAHZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-2-10(13(16)17)5-6-18-12-4-3-9(8-15)7-11(12)14/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid?
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid has a molecular weight of 265.70 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77101568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).