[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate

C15H17ClO4 — CID 69387596

IUPAC[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)C(=O)CCCl)cc1
InChIInChI=1S/C15H17ClO4/c1-15(2,3)14(19)20-11-6-4-10(5-7-11)13(18)12(17)8-9-16/h4-7H,8-9H2,1-3H3
InChIKeyWBIRFNJKOIZUTC-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.02
Rot. Bonds5

About [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate

[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 69387596) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
PubChem CID69387596
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C(=O)C(=O)CCCl)cc1
InChIInChI=1S/C15H17ClO4/c1-15(2,3)14(19)20-11-6-4-10(5-7-11)13(18)12(17)8-9-16/h4-7H,8-9H2,1-3H3
InChIKeyWBIRFNJKOIZUTC-UHFFFAOYSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-chloro-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123937919
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
5-[4-(2,2-dimethylpropanoyloxy)phenyl]-5-hydroxyiminopentanoic acid
CID 139650443
[4-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 129137278
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
4-(2,2,2-trichloroacetyl)oxybenzoic acid
CID 89263837
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512

Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate (CID 69387596) is [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(C(=O)C(=O)CCCl)cc1.
What is the InChIKey of [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is WBIRFNJKOIZUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-15(2,3)14(19)20-11-6-4-10(5-7-11)13(18)12(17)8-9-16/h4-7H,8-9H2,1-3H3.
What are the key properties of [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate?
[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 296.75 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 69387596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).