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)C1=CC(=C(C=C1)Cl)C
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
MW268.69 g/mol
LogP2.90
Rot. Bonds6

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 268.69 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 Weight268.69 g/mol
Exact Mass268.05
IUPAC Nameethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)C1=CC(=C(C=C1)Cl)C
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
XLogP2.90
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity340

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 52.90
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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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)C1=CC(=C(C=C1)Cl)C.
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 268.69 g/mol, XLogP of 2.90, 6 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).