2-oxopropyl 3,4-dichlorobenzoate

C10H8Cl2O3 — CID 954374

IUPAC2-oxopropyl 3,4-dichlorobenzoate
SMILESCC(=O)COC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2O3/c1-6(13)5-15-10(14)7-2-3-8(11)9(12)4-7/h2-4H,5H2,1H3
InChIKeyCIYNDSVMNXXHCU-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.74
Rot. Bonds3

About 2-oxopropyl 3,4-dichlorobenzoate

2-oxopropyl 3,4-dichlorobenzoate (PubChem CID 954374) has the molecular formula C10H8Cl2O3 and a molecular weight of 247.08 g/mol. Its IUPAC name is 2-oxopropyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name2-oxopropyl 3,4-dichlorobenzoate
PubChem CID954374
Molecular FormulaC10H8Cl2O3
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Name2-oxopropyl 3,4-dichlorobenzoate
SMILESCC(=O)COC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2O3/c1-6(13)5-15-10(14)7-2-3-8(11)9(12)4-7/h2-4H,5H2,1H3
InChIKeyCIYNDSVMNXXHCU-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
heptyl 3,4-dichlorobenzoate
CID 122397829
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873545
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)
CID 174799198

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3,4-dichlorobenzoate?
The IUPAC name of 2-oxopropyl 3,4-dichlorobenzoate (CID 954374) is 2-oxopropyl 3,4-dichlorobenzoate.
What is the SMILES notation for 2-oxopropyl 3,4-dichlorobenzoate?
The canonical SMILES for 2-oxopropyl 3,4-dichlorobenzoate is CC(=O)COC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-oxopropyl 3,4-dichlorobenzoate?
The InChIKey is CIYNDSVMNXXHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O3/c1-6(13)5-15-10(14)7-2-3-8(11)9(12)4-7/h2-4H,5H2,1H3.
What are the key properties of 2-oxopropyl 3,4-dichlorobenzoate?
2-oxopropyl 3,4-dichlorobenzoate has a molecular weight of 247.08 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3,4-dichlorobenzoate is sourced from PubChem (CID 954374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).