(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate

C12H7Br3O4 — CID 22625259

IUPAC(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc(Br)c(OC(=O)C=C)c1Br
InChIInChI=1S/C12H7Br3O4/c1-3-8(16)18-11-6(13)5-7(14)12(10(11)15)19-9(17)4-2/h3-5H,1-2H2
InChIKeyHPNOUFWYZBRBHA-UHFFFAOYSA-N
MW454.90 g/mol
LogP4.16
Rot. Bonds4

About (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate

(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate (PubChem CID 22625259) has the molecular formula C12H7Br3O4 and a molecular weight of 454.90 g/mol. Its IUPAC name is (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate.

Molecular Properties

Compound Name(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
PubChem CID22625259
Molecular FormulaC12H7Br3O4
Molecular Weight454.90 g/mol
Exact Mass451.79
IUPAC Name(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc(Br)c(OC(=O)C=C)c1Br
InChIInChI=1S/C12H7Br3O4/c1-3-8(16)18-11-6(13)5-7(14)12(10(11)15)19-9(17)4-2/h3-5H,1-2H2
InChIKeyHPNOUFWYZBRBHA-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate 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

[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 18714384
(2,6-dibromophenyl) prop-2-enoate
CID 91415970
(2,6-dibromo-4-butan-2-ylphenyl) prop-2-enoate
CID 23590316
[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 54180984
[4-bromo-3,5-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 141004975
(6-amino-3-bromo-2-fluorophenyl) prop-2-enoate
CID 175393797
(2',4',5',7'-tetrabromo-3-oxo-6'-prop-2-enoyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) prop-2-enoate
CID 100979687
(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
CID 175096593
[4-[[4-[bis(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl]-(3,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 163521211
[4-fluoro-3,6,7-tri(prop-2-enoyloxy)naphthalen-2-yl] prop-2-enoate
CID 118013890
3,5-dichloro-4-prop-2-enoyloxybenzoic acid
CID 146222722
1,3-bis(2,4,6-tribromophenoxy)propan-2-yl prop-2-enoate
CID 23070524

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate?
The IUPAC name of (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate (CID 22625259) is (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate.
What is the SMILES notation for (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate?
The canonical SMILES for (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate is C=CC(=O)Oc1c(Br)cc(Br)c(OC(=O)C=C)c1Br.
What is the InChIKey of (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate?
The InChIKey is HPNOUFWYZBRBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br3O4/c1-3-8(16)18-11-6(13)5-7(14)12(10(11)15)19-9(17)4-2/h3-5H,1-2H2.
What are the key properties of (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate?
(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate has a molecular weight of 454.90 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate is sourced from PubChem (CID 22625259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).