4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid

C12H10Cl2O5 — CID 67098274

IUPAC4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid
SMILESCC(=CC(Oc1ccc(Cl)cc1Cl)C(=O)O)C(=O)O
InChIInChI=1S/C12H10Cl2O5/c1-6(11(15)16)4-10(12(17)18)19-9-3-2-7(13)5-8(9)14/h2-5,10H,1H3,(H,15,16)(H,17,18)
InChIKeyWPIGJVZHJOLNEP-UHFFFAOYSA-N
MW305.11 g/mol
LogP2.86
Rot. Bonds5

About 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid

4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid (PubChem CID 67098274) has the molecular formula C12H10Cl2O5 and a molecular weight of 305.11 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid
PubChem CID67098274
Molecular FormulaC12H10Cl2O5
Molecular Weight305.11 g/mol
Exact Mass303.99
IUPAC Name4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid
SMILESCC(=CC(Oc1ccc(Cl)cc1Cl)C(=O)O)C(=O)O
InChIInChI=1S/C12H10Cl2O5/c1-6(11(15)16)4-10(12(17)18)19-9-3-2-7(13)5-8(9)14/h2-5,10H,1H3,(H,15,16)(H,17,18)
InChIKeyWPIGJVZHJOLNEP-UHFFFAOYSA-N
XLogP2.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.11
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

magnesium;4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid;hydride
CID 173046400
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
(2S)-2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61138004
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one
CID 15070677

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid?
The IUPAC name of 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid (CID 67098274) is 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid is CC(=CC(Oc1ccc(Cl)cc1Cl)C(=O)O)C(=O)O.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid?
The InChIKey is WPIGJVZHJOLNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O5/c1-6(11(15)16)4-10(12(17)18)19-9-3-2-7(13)5-8(9)14/h2-5,10H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid?
4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid has a molecular weight of 305.11 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-2-methylpent-2-enedioic acid is sourced from PubChem (CID 67098274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).