benzyl 4-(3-chlorophenoxy)-2-oxobutanoate

C17H15ClO4 — CID 134392581

IUPACbenzyl 4-(3-chlorophenoxy)-2-oxobutanoate
SMILESO=C(CCOc1cccc(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H15ClO4/c18-14-7-4-8-15(11-14)21-10-9-16(19)17(20)22-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKeySFMCAULYQYMCML-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.42
Rot. Bonds7

About benzyl 4-(3-chlorophenoxy)-2-oxobutanoate

benzyl 4-(3-chlorophenoxy)-2-oxobutanoate (PubChem CID 134392581) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is benzyl 4-(3-chlorophenoxy)-2-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(3-chlorophenoxy)-2-oxobutanoate
PubChem CID134392581
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Namebenzyl 4-(3-chlorophenoxy)-2-oxobutanoate
SMILESO=C(CCOc1cccc(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H15ClO4/c18-14-7-4-8-15(11-14)21-10-9-16(19)17(20)22-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKeySFMCAULYQYMCML-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenoxy)propanamide
CID 23512799
CID 131885829
CID 131885829
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
benzyl (3R)-3-[2-(3-chlorophenoxy)ethyl]piperazine-2-carboxylate;hydrochloride
CID 140537907
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-phenylpropanamide
CID 119274381
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
N-[2-(3-chlorophenyl)ethyl]-3-phenoxypropanamide
CID 113098409
5-(3-chlorophenoxy)pentanehydrazide
CID 63575491

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-chlorophenoxy)-2-oxobutanoate?
The IUPAC name of benzyl 4-(3-chlorophenoxy)-2-oxobutanoate (CID 134392581) is benzyl 4-(3-chlorophenoxy)-2-oxobutanoate.
What is the SMILES notation for benzyl 4-(3-chlorophenoxy)-2-oxobutanoate?
The canonical SMILES for benzyl 4-(3-chlorophenoxy)-2-oxobutanoate is O=C(CCOc1cccc(Cl)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(3-chlorophenoxy)-2-oxobutanoate?
The InChIKey is SFMCAULYQYMCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c18-14-7-4-8-15(11-14)21-10-9-16(19)17(20)22-12-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2.
What are the key properties of benzyl 4-(3-chlorophenoxy)-2-oxobutanoate?
benzyl 4-(3-chlorophenoxy)-2-oxobutanoate has a molecular weight of 318.76 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-chlorophenoxy)-2-oxobutanoate is sourced from PubChem (CID 134392581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).