benzyl 4-(4-chlorophenyl)-2-oxobutanoate

C17H15ClO3 — CID 18370884

IUPACbenzyl 4-(4-chlorophenyl)-2-oxobutanoate
SMILESO=C(CCc1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H15ClO3/c18-15-9-6-13(7-10-15)8-11-16(19)17(20)21-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2
InChIKeyKVRRIKNUOMNIQS-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.59
Rot. Bonds6

About benzyl 4-(4-chlorophenyl)-2-oxobutanoate

benzyl 4-(4-chlorophenyl)-2-oxobutanoate (PubChem CID 18370884) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(4-chlorophenyl)-2-oxobutanoate
PubChem CID18370884
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Namebenzyl 4-(4-chlorophenyl)-2-oxobutanoate
SMILESO=C(CCc1ccc(Cl)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H15ClO3/c18-15-9-6-13(7-10-15)8-11-16(19)17(20)21-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2
InChIKeyKVRRIKNUOMNIQS-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 6-amino-2-oxohexanoate
CID 175985284
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
benzyl 2-diazo-3-oxo-5-phenylpentanoate
CID 101341598
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
benzyl 4-(3-chlorophenoxy)-2-oxobutanoate
CID 134392581
benzyl 5-methyl-2-oxohexanoate
CID 18370146
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl 2-oxodecanoate
CID 18370296
benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 71623704

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chlorophenyl)-2-oxobutanoate?
The IUPAC name of benzyl 4-(4-chlorophenyl)-2-oxobutanoate (CID 18370884) is benzyl 4-(4-chlorophenyl)-2-oxobutanoate.
What is the SMILES notation for benzyl 4-(4-chlorophenyl)-2-oxobutanoate?
The canonical SMILES for benzyl 4-(4-chlorophenyl)-2-oxobutanoate is O=C(CCc1ccc(Cl)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(4-chlorophenyl)-2-oxobutanoate?
The InChIKey is KVRRIKNUOMNIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c18-15-9-6-13(7-10-15)8-11-16(19)17(20)21-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2.
What are the key properties of benzyl 4-(4-chlorophenyl)-2-oxobutanoate?
benzyl 4-(4-chlorophenyl)-2-oxobutanoate has a molecular weight of 302.76 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chlorophenyl)-2-oxobutanoate is sourced from PubChem (CID 18370884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).