(3,4-dichlorophenyl)methyl 3-oxobutanoate

C11H10Cl2O3 — CID 3303006

IUPAC(3,4-dichlorophenyl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-7(14)4-11(15)16-6-8-2-3-9(12)10(13)5-8/h2-3,5H,4,6H2,1H3
InChIKeyXCVDXVFGPDLBLG-UHFFFAOYSA-N
MW261.10 g/mol
LogP3.02
Rot. Bonds4

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

(3,4-dichlorophenyl)methyl 3-oxobutanoate (PubChem CID 3303006) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 3-oxobutanoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 3-oxobutanoate
PubChem CID3303006
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Name(3,4-dichlorophenyl)methyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-7(14)4-11(15)16-6-8-2-3-9(12)10(13)5-8/h2-3,5H,4,6H2,1H3
InChIKeyXCVDXVFGPDLBLG-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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

(3,4-dichlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61321314
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
(3,4-dichlorophenyl)methyl 2,6-dichlorobenzoate
CID 2445979
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
(3,4-dichlorophenyl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 31864850
(3,4-dichlorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 3496374
O-[(3,4-dichlorophenyl)methyl]hydroxylamine
CID 2764016
1,2-dichloro-4-(hydroperoxymethyl)benzene
CID 166873402
2-(3,4-dichlorophenyl)-N-(2-oxopropyl)acetamide
CID 64996675
(3,4-dichlorophenyl)methyl 4-(propanoylamino)benzoate
CID 1310557

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 3-oxobutanoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 3-oxobutanoate (CID 3303006) is (3,4-dichlorophenyl)methyl 3-oxobutanoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 3-oxobutanoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 3-oxobutanoate is CC(=O)CC(=O)OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 3-oxobutanoate?
The InChIKey is XCVDXVFGPDLBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-7(14)4-11(15)16-6-8-2-3-9(12)10(13)5-8/h2-3,5H,4,6H2,1H3.
What are the key properties of (3,4-dichlorophenyl)methyl 3-oxobutanoate?
(3,4-dichlorophenyl)methyl 3-oxobutanoate has a molecular weight of 261.10 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 3-oxobutanoate is sourced from PubChem (CID 3303006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).