tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate

C14H15ClO4 — CID 118069401

IUPACtert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H15ClO4/c1-14(2,3)19-13(18)12(17)8-11(16)9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3
InChIKeyVOMMWTZYQCTPON-UHFFFAOYSA-N
MW282.72 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate

tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate (PubChem CID 118069401) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
PubChem CID118069401
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Nametert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H15ClO4/c1-14(2,3)19-13(18)12(17)8-11(16)9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3
InChIKeyVOMMWTZYQCTPON-UHFFFAOYSA-N
XLogP2.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 110605703
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
1-(3-chlorophenyl)-2-propan-2-yloxyethanone
CID 43798807
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
ethyl (2R)-3-(3-chlorobenzoyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072280
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate (CID 118069401) is tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate?
The InChIKey is VOMMWTZYQCTPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-14(2,3)19-13(18)12(17)8-11(16)9-5-4-6-10(15)7-9/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate?
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate has a molecular weight of 282.72 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 118069401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).