ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate

C13H15ClO3 — CID 2757404

IUPACethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKeyHQZNZKQSSZWNEB-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.65
Rot. Bonds5

About ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate

ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate (PubChem CID 2757404) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate
PubChem CID2757404
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10/h4-7,12H,3,8H2,1-2H3
InChIKeyHQZNZKQSSZWNEB-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate (CID 2757404) is ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate?
The InChIKey is HQZNZKQSSZWNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-17-13(16)12(9(2)15)8-10-4-6-11(14)7-5-10/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate?
ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate has a molecular weight of 254.71 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 2757404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).