(4-iodophenyl) 2-bromobenzoate

C13H8BrIO2 — CID 7924344

IUPAC(4-iodophenyl) 2-bromobenzoate
SMILESO=C(Oc1ccc(I)cc1)c1ccccc1Br
InChIInChI=1S/C13H8BrIO2/c14-12-4-2-1-3-11(12)13(16)17-10-7-5-9(15)6-8-10/h1-8H
InChIKeyRYWODRBBVIHNNZ-UHFFFAOYSA-N
MW403.01 g/mol
LogP4.27
Rot. Bonds2

About (4-iodophenyl) 2-bromobenzoate

(4-iodophenyl) 2-bromobenzoate (PubChem CID 7924344) has the molecular formula C13H8BrIO2 and a molecular weight of 403.01 g/mol. Its IUPAC name is (4-iodophenyl) 2-bromobenzoate.

Molecular Properties

Compound Name(4-iodophenyl) 2-bromobenzoate
PubChem CID7924344
Molecular FormulaC13H8BrIO2
Molecular Weight403.01 g/mol
Exact Mass401.88
IUPAC Name(4-iodophenyl) 2-bromobenzoate
SMILESO=C(Oc1ccc(I)cc1)c1ccccc1Br
InChIInChI=1S/C13H8BrIO2/c14-12-4-2-1-3-11(12)13(16)17-10-7-5-9(15)6-8-10/h1-8H
InChIKeyRYWODRBBVIHNNZ-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.01
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) 2-bromobenzoate
CID 532492
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate
CID 17143087
phenyl 2-iodobenzoate
CID 11416063
[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate
CID 17160400
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124619
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate
CID 91728177
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 2-bromobenzoate?
The IUPAC name of (4-iodophenyl) 2-bromobenzoate (CID 7924344) is (4-iodophenyl) 2-bromobenzoate.
What is the SMILES notation for (4-iodophenyl) 2-bromobenzoate?
The canonical SMILES for (4-iodophenyl) 2-bromobenzoate is O=C(Oc1ccc(I)cc1)c1ccccc1Br.
What is the InChIKey of (4-iodophenyl) 2-bromobenzoate?
The InChIKey is RYWODRBBVIHNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrIO2/c14-12-4-2-1-3-11(12)13(16)17-10-7-5-9(15)6-8-10/h1-8H.
What are the key properties of (4-iodophenyl) 2-bromobenzoate?
(4-iodophenyl) 2-bromobenzoate has a molecular weight of 403.01 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 2-bromobenzoate is sourced from PubChem (CID 7924344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).