ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate

C12H12Br2O4 — CID 70669561

IUPACethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
SMILESCCOC(=O)c1cc(C2OC(C)O2)c(Br)cc1Br
InChIInChI=1S/C12H12Br2O4/c1-3-16-11(15)7-4-8(10(14)5-9(7)13)12-17-6(2)18-12/h4-6,12H,3H2,1-2H3
InChIKeyISFMJBPPJIAQFW-UHFFFAOYSA-N
MW380.03 g/mol
LogP3.78
Rot. Bonds3

About ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate

ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate (PubChem CID 70669561) has the molecular formula C12H12Br2O4 and a molecular weight of 380.03 g/mol. Its IUPAC name is ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
PubChem CID70669561
Molecular FormulaC12H12Br2O4
Molecular Weight380.03 g/mol
Exact Mass377.91
IUPAC Nameethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate
SMILESCCOC(=O)c1cc(C2OC(C)O2)c(Br)cc1Br
InChIInChI=1S/C12H12Br2O4/c1-3-16-11(15)7-4-8(10(14)5-9(7)13)12-17-6(2)18-12/h4-6,12H,3H2,1-2H3
InChIKeyISFMJBPPJIAQFW-UHFFFAOYSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.03
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate?
The IUPAC name of ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate (CID 70669561) is ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate.
What is the SMILES notation for ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate?
The canonical SMILES for ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate is CCOC(=O)c1cc(C2OC(C)O2)c(Br)cc1Br.
What is the InChIKey of ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate?
The InChIKey is ISFMJBPPJIAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O4/c1-3-16-11(15)7-4-8(10(14)5-9(7)13)12-17-6(2)18-12/h4-6,12H,3H2,1-2H3.
What are the key properties of ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate?
ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate has a molecular weight of 380.03 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dibromo-5-(4-methyl-1,3-dioxetan-2-yl)benzoate is sourced from PubChem (CID 70669561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).