dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate

C20H14Br2O6 — CID 102211494

IUPACdimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
SMILESCOC(=O)/C(C(=O)c1ccc(Br)cc1)=C(\C(=O)OC)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H14Br2O6/c1-27-19(25)15(17(23)11-3-7-13(21)8-4-11)16(20(26)28-2)18(24)12-5-9-14(22)10-6-12/h3-10H,1-2H3/b16-15-
InChIKeyHJIIPHFYIGXDFW-NXVVXOECSA-N
MW510.13 g/mol
LogP3.92
Rot. Bonds6

About dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate

dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate (PubChem CID 102211494) has the molecular formula C20H14Br2O6 and a molecular weight of 510.13 g/mol. Its IUPAC name is dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
PubChem CID102211494
Molecular FormulaC20H14Br2O6
Molecular Weight510.13 g/mol
Exact Mass507.92
IUPAC Namedimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
SMILESCOC(=O)/C(C(=O)c1ccc(Br)cc1)=C(\C(=O)OC)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H14Br2O6/c1-27-19(25)15(17(23)11-3-7-13(21)8-4-11)16(20(26)28-2)18(24)12-5-9-14(22)10-6-12/h3-10H,1-2H3/b16-15-
InChIKeyHJIIPHFYIGXDFW-NXVVXOECSA-N
XLogP3.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.13
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl (Z)-2,3-bis(4-methylbenzoyl)but-2-enedioate
CID 102211491
2-(4-bromophenyl)-N-hydroxy-2-oxoacetamide
CID 131176742
1-(4-bromophenyl)ethanone;dimethyl carbonate
CID 163740245
dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate
CID 177386870
2-(4-bromophenyl)-2-oxoacetyl bromide
CID 57469239
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672
1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
CID 7308092
methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
methyl 2-[4-[[4-(2-methoxy-2-oxoacetyl)phenyl]methyl]phenyl]-2-oxoacetate
CID 59775753

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate (CID 102211494) is dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate is COC(=O)/C(C(=O)c1ccc(Br)cc1)=C(\C(=O)OC)C(=O)c1ccc(Br)cc1.
What is the InChIKey of dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate?
The InChIKey is HJIIPHFYIGXDFW-NXVVXOECSA-N. The full InChI is InChI=1S/C20H14Br2O6/c1-27-19(25)15(17(23)11-3-7-13(21)8-4-11)16(20(26)28-2)18(24)12-5-9-14(22)10-6-12/h3-10H,1-2H3/b16-15-.
What are the key properties of dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate?
dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate has a molecular weight of 510.13 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate is sourced from PubChem (CID 102211494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).