3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate

C21H13Br3O5 — CID 161017484

IUPAC3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc(Br)cc1Br.O=C1C=C(C=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H8O3.C9H5Br3O2/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9;1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h1-8H;2-4H,1H2
InChIKeyTXXMJONAWMBUNL-UHFFFAOYSA-N
MW585.04 g/mol
LogP5.78
Rot. Bonds4

About 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate

3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate (PubChem CID 161017484) has the molecular formula C21H13Br3O5 and a molecular weight of 585.04 g/mol. Its IUPAC name is 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate.

Molecular Properties

Compound Name3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate
PubChem CID161017484
Molecular FormulaC21H13Br3O5
Molecular Weight585.04 g/mol
Exact Mass581.83
IUPAC Name3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc(Br)cc1Br.O=C1C=C(C=Cc2ccccc2)C(=O)O1
InChIInChI=1S/C12H8O3.C9H5Br3O2/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9;1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h1-8H;2-4H,1H2
InChIKeyTXXMJONAWMBUNL-UHFFFAOYSA-N
XLogP5.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.04
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 159368352
CID 159368352
(2,6-dibromophenyl) prop-2-enoate
CID 91415970
[3-(2-phenylethenyl)-2-prop-2-enoyloxyphenyl] prop-2-enoate
CID 174679512
(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
CID 22625259
oxiran-2-ylmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)furan-2,5-dione
CID 86748319
(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate
CID 100979687
(2,4,6-tribromophenyl) benzoate
CID 13070430
[10-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]anthracen-9-yl] prop-2-enoate
CID 59302149
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126195624
phenyl prop-2-enoate;triphenylene
CID 159225619
[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate
CID 58203279
1,3-dibromo-5-(2-phenylethenyl)benzene
CID 74389715

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate?
The IUPAC name of 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate (CID 161017484) is 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate.
What is the SMILES notation for 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate?
The canonical SMILES for 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate is C=CC(=O)Oc1c(Br)cc(Br)cc1Br.O=C1C=C(C=Cc2ccccc2)C(=O)O1.
What is the InChIKey of 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate?
The InChIKey is TXXMJONAWMBUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O3.C9H5Br3O2/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9;1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h1-8H;2-4H,1H2.
What are the key properties of 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate?
3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate has a molecular weight of 585.04 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethenyl)furan-2,5-dione;(2,4,6-tribromophenyl) prop-2-enoate is sourced from PubChem (CID 161017484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).