ethyl 2-(3-chloro-2-formylphenoxy)pentanoate

C14H17ClO4 — CID 83041251

IUPACethyl 2-(3-chloro-2-formylphenoxy)pentanoate
SMILESCCCC(Oc1cccc(Cl)c1C=O)C(=O)OCC
InChIInChI=1S/C14H17ClO4/c1-3-6-13(14(17)18-4-2)19-12-8-5-7-11(15)10(12)9-16/h5,7-9,13H,3-4,6H2,1-2H3
InChIKeyVDFHNOFKIWPQKW-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.26
Rot. Bonds7

About ethyl 2-(3-chloro-2-formylphenoxy)pentanoate

ethyl 2-(3-chloro-2-formylphenoxy)pentanoate (PubChem CID 83041251) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-formylphenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-formylphenoxy)pentanoate
PubChem CID83041251
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Nameethyl 2-(3-chloro-2-formylphenoxy)pentanoate
SMILESCCCC(Oc1cccc(Cl)c1C=O)C(=O)OCC
InChIInChI=1S/C14H17ClO4/c1-3-6-13(14(17)18-4-2)19-12-8-5-7-11(15)10(12)9-16/h5,7-9,13H,3-4,6H2,1-2H3
InChIKeyVDFHNOFKIWPQKW-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-chloro-2-formylphenoxy)pentanoate 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

ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
ethyl 2-[3-chloro-2-(methylaminomethyl)phenoxy]pentanoate
CID 83037956
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
2-[2-(aminomethyl)-3-chlorophenoxy]pentanoic acid
CID 83036006
ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
CID 113276891
ethyl 2-(4-amino-2-chlorophenoxy)pentanoate
CID 83034701
ethyl 2-(2-bromo-6-formylphenoxy)pentanoate
CID 83041566
ethyl 2-(3-chloro-2-fluorophenoxy)-2-fluoroacetate
CID 116688472
ethyl 2-[2-(2-hydroxyethyl)phenoxy]pentanoate
CID 107711619
2-chloro-6-(2,2-diethoxyethoxy)benzaldehyde
CID 114459538
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-formylphenoxy)pentanoate?
The IUPAC name of ethyl 2-(3-chloro-2-formylphenoxy)pentanoate (CID 83041251) is ethyl 2-(3-chloro-2-formylphenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-formylphenoxy)pentanoate?
The canonical SMILES for ethyl 2-(3-chloro-2-formylphenoxy)pentanoate is CCCC(Oc1cccc(Cl)c1C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-chloro-2-formylphenoxy)pentanoate?
The InChIKey is VDFHNOFKIWPQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-3-6-13(14(17)18-4-2)19-12-8-5-7-11(15)10(12)9-16/h5,7-9,13H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-2-formylphenoxy)pentanoate?
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate has a molecular weight of 284.74 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-formylphenoxy)pentanoate is sourced from PubChem (CID 83041251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).