bis[bromo(phenyl)methyl] but-2-enedioate

C18H14Br2O4 — CID 54262227

IUPACbis[bromo(phenyl)methyl] but-2-enedioate
SMILESO=C(C=CC(=O)OC(Br)c1ccccc1)OC(Br)c1ccccc1
InChIInChI=1S/C18H14Br2O4/c19-17(13-7-3-1-4-8-13)23-15(21)11-12-16(22)24-18(20)14-9-5-2-6-10-14/h1-12,17-18H
InChIKeyREHPGLORUKBHEM-UHFFFAOYSA-N
MW454.11 g/mol
LogP4.82
Rot. Bonds6

About bis[bromo(phenyl)methyl] but-2-enedioate

bis[bromo(phenyl)methyl] but-2-enedioate (PubChem CID 54262227) has the molecular formula C18H14Br2O4 and a molecular weight of 454.11 g/mol. Its IUPAC name is bis[bromo(phenyl)methyl] but-2-enedioate.

Molecular Properties

Compound Namebis[bromo(phenyl)methyl] but-2-enedioate
PubChem CID54262227
Molecular FormulaC18H14Br2O4
Molecular Weight454.11 g/mol
Exact Mass451.93
IUPAC Namebis[bromo(phenyl)methyl] but-2-enedioate
SMILESO=C(C=CC(=O)OC(Br)c1ccccc1)OC(Br)c1ccccc1
InChIInChI=1S/C18H14Br2O4/c19-17(13-7-3-1-4-8-13)23-15(21)11-12-16(22)24-18(20)14-9-5-2-6-10-14/h1-12,17-18H
InChIKeyREHPGLORUKBHEM-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.11
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzhydryl (E)-but-2-enedioate
CID 19073748
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
4-O-(1,3-dihydroxypropan-2-yl) 1-O-phenyl (E)-but-2-enedioate
CID 130411711
[bromo(naphthalen-2-yl)methyl] prop-2-enoate
CID 134562341
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061
1-phenylpropyl (E)-but-2-enoate
CID 22706710
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
4-O-(2-acetyloxy-2-oxo-1-phenylethyl) 1-O-ethyl (E)-but-2-enedioate
CID 87706811
1-phenylpent-4-en-2-ynyl (Z)-3-bromoprop-2-enoate
CID 11833161
1-O-(2-ethylhexyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91701340
(E)-4-[(2R)-2-hydroxy-2-phenylacetyl]oxy-4-oxobut-2-enoic acid
CID 87746936

Frequently Asked Questions

What is the IUPAC name of bis[bromo(phenyl)methyl] but-2-enedioate?
The IUPAC name of bis[bromo(phenyl)methyl] but-2-enedioate (CID 54262227) is bis[bromo(phenyl)methyl] but-2-enedioate.
What is the SMILES notation for bis[bromo(phenyl)methyl] but-2-enedioate?
The canonical SMILES for bis[bromo(phenyl)methyl] but-2-enedioate is O=C(C=CC(=O)OC(Br)c1ccccc1)OC(Br)c1ccccc1.
What is the InChIKey of bis[bromo(phenyl)methyl] but-2-enedioate?
The InChIKey is REHPGLORUKBHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O4/c19-17(13-7-3-1-4-8-13)23-15(21)11-12-16(22)24-18(20)14-9-5-2-6-10-14/h1-12,17-18H.
What are the key properties of bis[bromo(phenyl)methyl] but-2-enedioate?
bis[bromo(phenyl)methyl] but-2-enedioate has a molecular weight of 454.11 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bromo(phenyl)methyl] but-2-enedioate is sourced from PubChem (CID 54262227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).