bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate

C21H16Br2O6 — CID 603926

IUPACbis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H16Br2O6/c1-13(21(27)29-12-19(25)15-4-8-17(23)9-5-15)10-20(26)28-11-18(24)14-2-6-16(22)7-3-14/h2-9H,1,10-12H2
InChIKeyXZPBUGYPEHGASC-UHFFFAOYSA-N
MW524.16 g/mol
LogP4.31
Rot. Bonds9

About bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate

bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate (PubChem CID 603926) has the molecular formula C21H16Br2O6 and a molecular weight of 524.16 g/mol. Its IUPAC name is bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate
PubChem CID603926
Molecular FormulaC21H16Br2O6
Molecular Weight524.16 g/mol
Exact Mass521.93
IUPAC Namebis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H16Br2O6/c1-13(21(27)29-12-19(25)15-4-8-17(23)9-5-15)10-20(26)28-11-18(24)14-2-6-16(22)7-3-14/h2-9H,1,10-12H2
InChIKeyXZPBUGYPEHGASC-UHFFFAOYSA-N
XLogP4.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.16
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl 4-bromobenzoate
CID 603177
Ethyl 2-(4-bromophenyl)-2-oxoacetate
CID 10729811
p-Bromophenacyl benzoate
CID 345792
2-(4-bromophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 1115484
2-(4-Bromophenyl)-2-oxoethyl 3-phenylpropanoate
CID 4028688
2-(4-Bromophenyl)-2-oxoethyl acetate
CID 343879
4-Bromobenzyl benzoate
CID 44587066
2-Oxo-2-phenylethyl 4-bromobenzoate
CID 569774
[1-(4-Bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16300450
4-(4-bromophenyl)-3-phenyl-2H-furan-5-one
CID 145979408
2-(4-Bromophenyl)-2-oxoethyl butyrate
CID 540242
[1-(6-Oxocyclohexen-1-yl)-3-phenylpropyl] 4-bromobenzoate
CID 6636229

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The IUPAC name of bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate (CID 603926) is bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate.
What is the SMILES notation for bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The canonical SMILES for bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate is C=C(CC(=O)OCC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The InChIKey is XZPBUGYPEHGASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2O6/c1-13(21(27)29-12-19(25)15-4-8-17(23)9-5-15)10-20(26)28-11-18(24)14-2-6-16(22)7-3-14/h2-9H,1,10-12H2.
What are the key properties of bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate?
bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate has a molecular weight of 524.16 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-bromophenyl)-2-oxoethyl] 2-methylidenebutanedioate is sourced from PubChem (CID 603926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).