(E)-4-(2-chlorophenoxy)but-2-enoic acid

C10H9ClO3 — CID 62342104

IUPAC(E)-4-(2-chlorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccccc1Cl
InChIInChI=1S/C10H9ClO3/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-6H,7H2,(H,12,13)/b6-3+
InChIKeyGUXYUYOGQKKRHJ-ZZXKWVIFSA-N
MW212.63 g/mol
LogP2.36
Rot. Bonds4

About (E)-4-(2-chlorophenoxy)but-2-enoic acid

(E)-4-(2-chlorophenoxy)but-2-enoic acid (PubChem CID 62342104) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is (E)-4-(2-chlorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-chlorophenoxy)but-2-enoic acid
PubChem CID62342104
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name(E)-4-(2-chlorophenoxy)but-2-enoic acid
SMILESO=C(O)/C=C/COc1ccccc1Cl
InChIInChI=1S/C10H9ClO3/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-6H,7H2,(H,12,13)/b6-3+
InChIKeyGUXYUYOGQKKRHJ-ZZXKWVIFSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
CID 62342499
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
(E)-4-(2-iodophenoxy)but-2-enoic acid
CID 62342305
(E)-4-[2-(hydroxymethyl)phenoxy]but-2-enoic acid
CID 63653773
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(E)-4-(2-acetamidophenoxy)but-2-enoic acid
CID 55065855
4-(2-prop-1-enylphenoxy)but-2-enoic acid
CID 76940552
2-[2-[(2-chlorophenoxy)methyl]phenyl]acetic acid
CID 22366404
(E)-4-[(5-chloro-2-iodo-3-pyridinyl)oxy]but-2-enoic acid
CID 126674356
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
2-(2-chlorophenoxy)-2-fluoroacetic acid
CID 79356644
2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chlorophenoxy)but-2-enoic acid?
The IUPAC name of (E)-4-(2-chlorophenoxy)but-2-enoic acid (CID 62342104) is (E)-4-(2-chlorophenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-chlorophenoxy)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-chlorophenoxy)but-2-enoic acid is O=C(O)/C=C/COc1ccccc1Cl.
What is the InChIKey of (E)-4-(2-chlorophenoxy)but-2-enoic acid?
The InChIKey is GUXYUYOGQKKRHJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-8-4-1-2-5-9(8)14-7-3-6-10(12)13/h1-6H,7H2,(H,12,13)/b6-3+.
What are the key properties of (E)-4-(2-chlorophenoxy)but-2-enoic acid?
(E)-4-(2-chlorophenoxy)but-2-enoic acid has a molecular weight of 212.63 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-chlorophenoxy)but-2-enoic acid is sourced from PubChem (CID 62342104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).