(4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate

C9H4BrClI2O2 — CID 88728007

IUPAC(4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate
SMILESO=C(Oc1ccc(Cl)cc1)/C(I)=C(/Br)I
InChIInChI=1S/C9H4BrClI2O2/c10-8(13)7(12)9(14)15-6-3-1-5(11)2-4-6/h1-4H/b8-7+
InChIKeyFITGNSHKTRHTTD-BQYQJAHWSA-N
MW513.29 g/mol
LogP4.68
Rot. Bonds2

About (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate

(4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate (PubChem CID 88728007) has the molecular formula C9H4BrClI2O2 and a molecular weight of 513.29 g/mol. Its IUPAC name is (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate.

Molecular Properties

Compound Name(4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate
PubChem CID88728007
Molecular FormulaC9H4BrClI2O2
Molecular Weight513.29 g/mol
Exact Mass511.72
IUPAC Name(4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate
SMILESO=C(Oc1ccc(Cl)cc1)/C(I)=C(/Br)I
InChIInChI=1S/C9H4BrClI2O2/c10-8(13)7(12)9(14)15-6-3-1-5(11)2-4-6/h1-4H/b8-7+
InChIKeyFITGNSHKTRHTTD-BQYQJAHWSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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 (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate?
The IUPAC name of (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate (CID 88728007) is (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate.
What is the SMILES notation for (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate?
The canonical SMILES for (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate is O=C(Oc1ccc(Cl)cc1)/C(I)=C(/Br)I.
What is the InChIKey of (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate?
The InChIKey is FITGNSHKTRHTTD-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H4BrClI2O2/c10-8(13)7(12)9(14)15-6-3-1-5(11)2-4-6/h1-4H/b8-7+.
What are the key properties of (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate?
(4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate has a molecular weight of 513.29 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (E)-3-bromo-2,3-diiodoprop-2-enoate is sourced from PubChem (CID 88728007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).