methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate

C11H10Cl2O3 — CID 59856539

IUPACmethyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)8(4-5-14)7-2-3-9(12)10(13)6-7/h2-3,5-6,8H,4H2,1H3
InChIKeyLRSSGTJGCNFYBJ-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate

methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate (PubChem CID 59856539) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
PubChem CID59856539
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)8(4-5-14)7-2-3-9(12)10(13)6-7/h2-3,5-6,8H,4H2,1H3
InChIKeyLRSSGTJGCNFYBJ-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
3-(3,4-dichlorophenyl)-N-(methoxymethyl)-5-oxopentanamide
CID 57022891
3-(3,4-dichlorophenyl)-N-methoxy-N-methyl-5-oxopentanamide
CID 57063992
N-carbamoyl-3-cyclopropyl-2-(3,4-dichlorophenyl)propanamide
CID 18626628
3,5-dichloro-N-[(2Z)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-oxopentyl]-N-methylbenzamide
CID 59948072
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]carbamoylamino]propanoate
CID 151469580
methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
CID 90976127
5-amino-3-(3,4-dichlorophenyl)pentan-2-one
CID 142270867

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate (CID 59856539) is methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate is COC(=O)C(CC=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate?
The InChIKey is LRSSGTJGCNFYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11(15)8(4-5-14)7-2-3-9(12)10(13)6-7/h2-3,5-6,8H,4H2,1H3.
What are the key properties of methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate?
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate has a molecular weight of 261.10 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 59856539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).