ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate

C13H13ClO4 — CID 11254195

IUPACethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H13ClO4/c1-3-18-13(17)12(16)7-11(15)9-4-5-10(14)8(2)6-9/h4-6H,3,7H2,1-2H3
InChIKeyBPGRNTQHHZWJSZ-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.35
Rot. Bonds5

About ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate

ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate (PubChem CID 11254195) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
PubChem CID11254195
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H13ClO4/c1-3-18-13(17)12(16)7-11(15)9-4-5-10(14)8(2)6-9/h4-6H,3,7H2,1-2H3
InChIKeyBPGRNTQHHZWJSZ-UHFFFAOYSA-N
XLogP2.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.35
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

ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)phenyl]-2,4-dioxobutanoate
CID 91099548
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
4-chloro-N-ethoxy-3-methylbenzamide
CID 115694489
sodium (Z)-1-(4-chloro-3-methylphenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 158594045
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate
CID 121405316
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate (CID 11254195) is ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate?
The InChIKey is BPGRNTQHHZWJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-3-18-13(17)12(16)7-11(15)9-4-5-10(14)8(2)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate?
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate has a molecular weight of 268.70 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 11254195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).