ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid

C14H17ClO5 — CID 165133464

IUPACethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid
SMILESCCOC(=O)COc1ccc(Cl)cc1C1CC1.O=CO
InChIInChI=1S/C13H15ClO3.CH2O2/c1-2-16-13(15)8-17-12-6-5-10(14)7-11(12)9-3-4-9;2-1-3/h5-7,9H,2-4,8H2,1H3;1H,(H,2,3)
InChIKeyWAFMDYRJCYABQB-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid

ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid (PubChem CID 165133464) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid
PubChem CID165133464
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Nameethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid
SMILESCCOC(=O)COc1ccc(Cl)cc1C1CC1.O=CO
InChIInChI=1S/C13H15ClO3.CH2O2/c1-2-16-13(15)8-17-12-6-5-10(14)7-11(12)9-3-4-9;2-1-3/h5-7,9H,2-4,8H2,1H3;1H,(H,2,3)
InChIKeyWAFMDYRJCYABQB-UHFFFAOYSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid?
The IUPAC name of ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid (CID 165133464) is ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid.
What is the SMILES notation for ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid?
The canonical SMILES for ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid is CCOC(=O)COc1ccc(Cl)cc1C1CC1.O=CO.
What is the InChIKey of ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid?
The InChIKey is WAFMDYRJCYABQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3.CH2O2/c1-2-16-13(15)8-17-12-6-5-10(14)7-11(12)9-3-4-9;2-1-3/h5-7,9H,2-4,8H2,1H3;1H,(H,2,3).
What are the key properties of ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid?
ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid has a molecular weight of 300.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-cyclopropylphenoxy)acetate;formic acid is sourced from PubChem (CID 165133464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).