methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate

C11H10Cl2O3 — CID 86725683

IUPACmethyl 4-(3,5-dichlorophenyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)6-10(14)4-7-2-8(12)5-9(13)3-7/h2-3,5H,4,6H2,1H3
InChIKeyHWRKQTYMMFZMDH-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.67
Rot. Bonds4

About methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate

methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate (PubChem CID 86725683) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dichlorophenyl)-3-oxobutanoate
PubChem CID86725683
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl 4-(3,5-dichlorophenyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)6-10(14)4-7-2-8(12)5-9(13)3-7/h2-3,5H,4,6H2,1H3
InChIKeyHWRKQTYMMFZMDH-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-3-hydroxypropan-2-one
CID 69337464
methyl 4-(4-amino-3,5-dibromophenyl)-3-oxobutanoate
CID 68854381
methyl 3-(3-bromo-2-oxopropyl)-5-chlorobenzoate
CID 134648968
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
methyl 2-(3,5-dichloroanilino)acetate
CID 28576225
methyl 2-(5-chloro-3-pyridinyl)acetate
CID 91594815
methyl 2-[3-bromo-5-(3-bromo-2-oxopropyl)phenyl]acetate
CID 134634942
methyl 3-oxo-4-(2,4,5-triaminophenyl)butanoate
CID 163498298
3-(3,5-dichlorophenyl)-2-oxopropanoic acid
CID 60790009
methyl 2-(2,5-dichloro-3-hydroxyphenyl)acetate
CID 130779138
2-(3,5-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 110486765
1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one
CID 130849296

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate?
The IUPAC name of methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate (CID 86725683) is methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate is COC(=O)CC(=O)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate?
The InChIKey is HWRKQTYMMFZMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11(15)6-10(14)4-7-2-8(12)5-9(13)3-7/h2-3,5H,4,6H2,1H3.
What are the key properties of methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate?
methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate has a molecular weight of 261.10 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate is sourced from PubChem (CID 86725683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).