ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate

C15H17ClO3 — CID 169478270

IUPACethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C=CCCl)cc1
InChIInChI=1S/C15H17ClO3/c1-2-19-15(18)10-9-14(17)13-7-5-12(6-8-13)4-3-11-16/h3-8H,2,9-11H2,1H3
InChIKeyBUZUKSWPJLHHJX-UHFFFAOYSA-N
MW280.75 g/mol
LogP3.46
Rot. Bonds7

About ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate

ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate (PubChem CID 169478270) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
PubChem CID169478270
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Nameethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C=CCCl)cc1
InChIInChI=1S/C15H17ClO3/c1-2-19-15(18)10-9-14(17)13-7-5-12(6-8-13)4-3-11-16/h3-8H,2,9-11H2,1H3
InChIKeyBUZUKSWPJLHHJX-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.46
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 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169462686
ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
CID 170486264
methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
CID 170798880
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
ethyl 5-[4-(chloromethyl)phenyl]-5-oxopentanoate
CID 157064141
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 3-(3-chloroprop-1-enyl)benzoate
CID 169477820
ethyl 4-oxo-4-[4-(piperidin-1-ylmethyl)phenyl]butanoate
CID 24724324
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate (CID 169478270) is ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(C=CCCl)cc1.
What is the InChIKey of ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate?
The InChIKey is BUZUKSWPJLHHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-2-19-15(18)10-9-14(17)13-7-5-12(6-8-13)4-3-11-16/h3-8H,2,9-11H2,1H3.
What are the key properties of ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate?
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate has a molecular weight of 280.75 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 169478270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).