ethyl 3-(4-acetylphenyl)-2-chloropropanoate

C13H15ClO3 — CID 19752452

IUPACethyl 3-(4-acetylphenyl)-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)12(14)8-10-4-6-11(7-5-10)9(2)15/h4-7,12H,3,8H2,1-2H3
InChIKeyKBKVXJZHLOZICJ-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.60
Rot. Bonds5

About ethyl 3-(4-acetylphenyl)-2-chloropropanoate

ethyl 3-(4-acetylphenyl)-2-chloropropanoate (PubChem CID 19752452) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 3-(4-acetylphenyl)-2-chloropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-acetylphenyl)-2-chloropropanoate
PubChem CID19752452
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 3-(4-acetylphenyl)-2-chloropropanoate
SMILESCCOC(=O)C(Cl)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)12(14)8-10-4-6-11(7-5-10)9(2)15/h4-7,12H,3,8H2,1-2H3
InChIKeyKBKVXJZHLOZICJ-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10615301
ethyl 2-chloro-3-[4-(1-phenylpropan-2-yloxy)phenyl]propanoate
CID 12615976
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
methyl 2-chloro-3-(4-ethylphenyl)propanoate
CID 79021615
ethyl 2-(4-acetylphenyl)-3-oxobutanoate
CID 16663890
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
CID 70492292
ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
CID 107371228
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119
ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate
CID 83197701
ethyl 2-(4-acetylanilino)propanoate
CID 62004850

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetylphenyl)-2-chloropropanoate?
The IUPAC name of ethyl 3-(4-acetylphenyl)-2-chloropropanoate (CID 19752452) is ethyl 3-(4-acetylphenyl)-2-chloropropanoate.
What is the SMILES notation for ethyl 3-(4-acetylphenyl)-2-chloropropanoate?
The canonical SMILES for ethyl 3-(4-acetylphenyl)-2-chloropropanoate is CCOC(=O)C(Cl)Cc1ccc(C(C)=O)cc1.
What is the InChIKey of ethyl 3-(4-acetylphenyl)-2-chloropropanoate?
The InChIKey is KBKVXJZHLOZICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-17-13(16)12(14)8-10-4-6-11(7-5-10)9(2)15/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(4-acetylphenyl)-2-chloropropanoate?
ethyl 3-(4-acetylphenyl)-2-chloropropanoate has a molecular weight of 254.71 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetylphenyl)-2-chloropropanoate is sourced from PubChem (CID 19752452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).