[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate

C15H9Br3O6 — CID 18714384

IUPAC[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)c(Br)c(OC(=O)C=C)c(OC(=O)C=C)c1Br
InChIInChI=1S/C15H9Br3O6/c1-4-7(19)22-13-10(16)11(17)14(23-8(20)5-2)15(12(13)18)24-9(21)6-3/h4-6H,1-3H2
InChIKeyQBMYBKGCWVRRGV-UHFFFAOYSA-N
MW524.94 g/mol
LogP4.25
Rot. Bonds6

About [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate

[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate (PubChem CID 18714384) has the molecular formula C15H9Br3O6 and a molecular weight of 524.94 g/mol. Its IUPAC name is [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate
PubChem CID18714384
Molecular FormulaC15H9Br3O6
Molecular Weight524.94 g/mol
Exact Mass521.79
IUPAC Name[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)c(Br)c(OC(=O)C=C)c(OC(=O)C=C)c1Br
InChIInChI=1S/C15H9Br3O6/c1-4-7(19)22-13-10(16)11(17)14(23-8(20)5-2)15(12(13)18)24-9(21)6-3/h4-6H,1-3H2
InChIKeyQBMYBKGCWVRRGV-UHFFFAOYSA-N
XLogP4.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.94
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-tribromo-3-prop-2-enoyloxyphenyl) prop-2-enoate
CID 22625259
(2,6-dibromophenyl) prop-2-enoate
CID 91415970
[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
(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
CID 175096593
(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
[3-[(2,4-dimethyl-3-prop-2-enoyloxyphenyl)methyl]-2,6-dimethylphenyl] prop-2-enoate
CID 141237345
[4-fluoro-3,6,7-tri(prop-2-enoyloxy)naphthalen-2-yl] prop-2-enoate
CID 118013890
phenyl prop-2-enoate;triphenylene
CID 159225619
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
4,5-dimethyl-6-prop-2-enoyloxybenzene-1,2,3-tricarboxylic acid
CID 150180405

Frequently Asked Questions

What is the IUPAC name of [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate?
The IUPAC name of [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate (CID 18714384) is [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate.
What is the SMILES notation for [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate?
The canonical SMILES for [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate is C=CC(=O)Oc1c(Br)c(Br)c(OC(=O)C=C)c(OC(=O)C=C)c1Br.
What is the InChIKey of [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate?
The InChIKey is QBMYBKGCWVRRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br3O6/c1-4-7(19)22-13-10(16)11(17)14(23-8(20)5-2)15(12(13)18)24-9(21)6-3/h4-6H,1-3H2.
What are the key properties of [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate?
[2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate has a molecular weight of 524.94 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-tribromo-3,6-di(prop-2-enoyloxy)phenyl] prop-2-enoate is sourced from PubChem (CID 18714384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).