(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid

C13H15ClO3 — CID 55236326

IUPAC(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
SMILESCCc1cc(OC/C(C)=C/C(=O)O)ccc1Cl
InChIInChI=1S/C13H15ClO3/c1-3-10-7-11(4-5-12(10)14)17-8-9(2)6-13(15)16/h4-7H,3,8H2,1-2H3,(H,15,16)/b9-6+
InChIKeySDRXOIAKCXABGY-RMKNXTFCSA-N
MW254.71 g/mol
LogP3.31
Rot. Bonds5

About (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid

(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid (PubChem CID 55236326) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
PubChem CID55236326
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
SMILESCCc1cc(OC/C(C)=C/C(=O)O)ccc1Cl
InChIInChI=1S/C13H15ClO3/c1-3-10-7-11(4-5-12(10)14)17-8-9(2)6-13(15)16/h4-7H,3,8H2,1-2H3,(H,15,16)/b9-6+
InChIKeySDRXOIAKCXABGY-RMKNXTFCSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775215
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
1-(4-chloro-3-ethylphenoxy)-3-phenylpropan-2-one
CID 62032160
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
CID 55236131
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
2-(4-chloro-3-ethylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 112775393
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylacetamide
CID 84602074
2-(4-chloro-3-ethylphenoxy)-N-phenylacetamide
CID 7642625
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid (CID 55236326) is (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid is CCc1cc(OC/C(C)=C/C(=O)O)ccc1Cl.
What is the InChIKey of (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid?
The InChIKey is SDRXOIAKCXABGY-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-10-7-11(4-5-12(10)14)17-8-9(2)6-13(15)16/h4-7H,3,8H2,1-2H3,(H,15,16)/b9-6+.
What are the key properties of (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid?
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid has a molecular weight of 254.71 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 55236326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).