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

C11H10Cl2O3 — CID 10083993

IUPACmethyl 4-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)5-4-10(14)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3
InChIKeyUJWNTEMUBXPDGJ-UHFFFAOYSA-N
MW261.10 g/mol
LogP3.13
Rot. Bonds4

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

methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate (PubChem CID 10083993) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dichlorophenyl)-4-oxobutanoate
PubChem CID10083993
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl 4-(3,4-dichlorophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O3/c1-16-11(15)5-4-10(14)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3
InChIKeyUJWNTEMUBXPDGJ-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate (CID 10083993) is methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate?
The InChIKey is UJWNTEMUBXPDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11(15)5-4-10(14)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate?
methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate has a molecular weight of 261.10 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dichlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 10083993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).