dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate

C20H18Br2O5 — CID 1044256

IUPACdimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(Br)cc1)(Cc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C20H18Br2O5/c1-26-18(24)20(19(25)27-2,11-13-3-7-15(21)8-4-13)12-17(23)14-5-9-16(22)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyNCESUPIPKMXPOE-UHFFFAOYSA-N
MW498.17 g/mol
LogP4.36
Rot. Bonds7

About dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate

dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate (PubChem CID 1044256) has the molecular formula C20H18Br2O5 and a molecular weight of 498.17 g/mol. Its IUPAC name is dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate
PubChem CID1044256
Molecular FormulaC20H18Br2O5
Molecular Weight498.17 g/mol
Exact Mass495.95
IUPAC Namedimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate
SMILESCOC(=O)C(CC(=O)c1ccc(Br)cc1)(Cc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C20H18Br2O5/c1-26-18(24)20(19(25)27-2,11-13-3-7-15(21)8-4-13)12-17(23)14-5-9-16(22)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyNCESUPIPKMXPOE-UHFFFAOYSA-N
XLogP4.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.17
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate 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 dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate (CID 1044256) is dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate is COC(=O)C(CC(=O)c1ccc(Br)cc1)(Cc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate?
The InChIKey is NCESUPIPKMXPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2O5/c1-26-18(24)20(19(25)27-2,11-13-3-7-15(21)8-4-13)12-17(23)14-5-9-16(22)10-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate?
dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate has a molecular weight of 498.17 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-bromophenyl)methyl]-2-[2-(4-bromophenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 1044256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).