ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate

C13H14BrClO3 — CID 18671703

IUPACethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCC(Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14BrClO3/c1-2-18-12(16)8-7-11(14)13(17)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3
InChIKeyWFVGDNYQIWFRRF-UHFFFAOYSA-N
MW333.61 g/mol
LogP3.63
Rot. Bonds6

About ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate

ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate (PubChem CID 18671703) has the molecular formula C13H14BrClO3 and a molecular weight of 333.61 g/mol. Its IUPAC name is ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate
PubChem CID18671703
Molecular FormulaC13H14BrClO3
Molecular Weight333.61 g/mol
Exact Mass331.98
IUPAC Nameethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCC(Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H14BrClO3/c1-2-18-12(16)8-7-11(14)13(17)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3
InChIKeyWFVGDNYQIWFRRF-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 53.63
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

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ethyl 6-amino-6-(4-chlorophenyl)hexanoate
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ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
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ethyl 4,5-bis(4-chlorophenyl)-4-hydroxy-5-oxopentanoate
CID 10667517
ethyl 5-[4-[(4-chlorobenzoyl)amino]phenyl]-4-methylpentanoate
CID 11417458
ethyl 4-(2-chloro-3,5-difluorophenyl)-5-(4-fluorophenyl)-5-oxopentanoate
CID 142405831
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
CID 69196430
CID 69196430
ethyl N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]carbamate
CID 34256262
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5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate?
The IUPAC name of ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate (CID 18671703) is ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate is CCOC(=O)CCC(Br)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate?
The InChIKey is WFVGDNYQIWFRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO3/c1-2-18-12(16)8-7-11(14)13(17)9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate?
ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate has a molecular weight of 333.61 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-5-(4-chlorophenyl)-5-oxopentanoate is sourced from PubChem (CID 18671703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).