(2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate

C11H7Br5O2 — CID 3020178

IUPAC(2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C11H7Br5O2/c1-4(2)3-5(17)18-11-9(15)7(13)6(12)8(14)10(11)16/h3H,1-2H3
InChIKeyYIEYHONIUQPZAZ-UHFFFAOYSA-N
MW570.70 g/mol
LogP6.37
Rot. Bonds2

About (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate

(2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate (PubChem CID 3020178) has the molecular formula C11H7Br5O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate
PubChem CID3020178
Molecular FormulaC11H7Br5O2
Molecular Weight570.70 g/mol
Exact Mass565.64
IUPAC Name(2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C11H7Br5O2/c1-4(2)3-5(17)18-11-9(15)7(13)6(12)8(14)10(11)16/h3H,1-2H3
InChIKeyYIEYHONIUQPZAZ-UHFFFAOYSA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate?
The IUPAC name of (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate (CID 3020178) is (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1c(Br)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate?
The InChIKey is YIEYHONIUQPZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br5O2/c1-4(2)3-5(17)18-11-9(15)7(13)6(12)8(14)10(11)16/h3H,1-2H3.
What are the key properties of (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate?
(2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate has a molecular weight of 570.70 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentabromophenyl) 3-methylbut-2-enoate is sourced from PubChem (CID 3020178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).