3-(2,4-dichlorophenoxy)but-2-enoic acid

C10H8Cl2O3 — CID 139622057

IUPAC3-(2,4-dichlorophenoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2O3/c1-6(4-10(13)14)15-9-3-2-7(11)5-8(9)12/h2-5H,1H3,(H,13,14)
InChIKeyOZAPPKGXKPIMEC-UHFFFAOYSA-N
MW247.08 g/mol
LogP3.36
Rot. Bonds3

About 3-(2,4-dichlorophenoxy)but-2-enoic acid

3-(2,4-dichlorophenoxy)but-2-enoic acid (PubChem CID 139622057) has the molecular formula C10H8Cl2O3 and a molecular weight of 247.08 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)but-2-enoic acid
PubChem CID139622057
Molecular FormulaC10H8Cl2O3
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Name3-(2,4-dichlorophenoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2O3/c1-6(4-10(13)14)15-9-3-2-7(11)5-8(9)12/h2-5H,1H3,(H,13,14)
InChIKeyOZAPPKGXKPIMEC-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenoxy)but-2-enoyl chloride
CID 139622060
(Z)-2-(2,4-dichlorophenoxy)but-2-enedioic acid
CID 11947687
3-[(2,6-dichloro-3-pyridinyl)oxy]but-2-enoic acid
CID 71382631
N-(2-cyanopropan-2-yl)-3-(2,4-dichlorophenoxy)but-2-enamide
CID 139622058
magnesium;acetic acid;hydride;methyl 2-(2,4-dichlorophenoxy)prop-2-enoate
CID 175139227
ethyl 3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894690
(2,4-dichlorophenyl) pent-3-enoate
CID 174799390
6-(2,4-dichlorophenoxy)-3-methylpyridine-2-carboxylic acid
CID 70146430
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
CID 175803273
4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid
CID 67098274
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)but-2-enoic acid?
The IUPAC name of 3-(2,4-dichlorophenoxy)but-2-enoic acid (CID 139622057) is 3-(2,4-dichlorophenoxy)but-2-enoic acid.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)but-2-enoic acid?
The canonical SMILES for 3-(2,4-dichlorophenoxy)but-2-enoic acid is CC(=CC(=O)O)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenoxy)but-2-enoic acid?
The InChIKey is OZAPPKGXKPIMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O3/c1-6(4-10(13)14)15-9-3-2-7(11)5-8(9)12/h2-5H,1H3,(H,13,14).
What are the key properties of 3-(2,4-dichlorophenoxy)but-2-enoic acid?
3-(2,4-dichlorophenoxy)but-2-enoic acid has a molecular weight of 247.08 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)but-2-enoic acid is sourced from PubChem (CID 139622057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).