2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid

C12H13ClO4 — CID 174422255

IUPAC2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid
SMILESCOCC=C(Oc1ccc(Cl)cc1C)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-8-7-9(13)3-4-10(8)17-11(12(14)15)5-6-16-2/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyGKGLTNIQSKSERS-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.64
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid

2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid (PubChem CID 174422255) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid
PubChem CID174422255
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Name2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid
SMILESCOCC=C(Oc1ccc(Cl)cc1C)C(=O)O
InChIInChI=1S/C12H13ClO4/c1-8-7-9(13)3-4-10(8)17-11(12(14)15)5-6-16-2/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyGKGLTNIQSKSERS-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid
CID 162166860
(Z)-2-(5-iodo-2-methylphenoxy)-4-methoxybut-2-enoic acid
CID 174434183
(4-chloro-2-methylphenyl) 2-methoxyethyl carbonate
CID 91694190
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
CID 175803273
2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid
CID 116819583
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
(Z)-2-(2,4-dichlorophenoxy)but-2-enedioic acid
CID 11947687
2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
CID 154145035
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
CID 89113323

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid (CID 174422255) is 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid is COCC=C(Oc1ccc(Cl)cc1C)C(=O)O.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid?
The InChIKey is GKGLTNIQSKSERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-8-7-9(13)3-4-10(8)17-11(12(14)15)5-6-16-2/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid?
2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid has a molecular weight of 256.68 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid is sourced from PubChem (CID 174422255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).