(4-bromo-2-chlorophenyl) 3-iodobenzoate

C13H7BrClIO2 — CID 4994901

IUPAC(4-bromo-2-chlorophenyl) 3-iodobenzoate
SMILESO=C(Oc1ccc(Br)cc1Cl)c1cccc(I)c1
InChIInChI=1S/C13H7BrClIO2/c14-9-4-5-12(11(15)7-9)18-13(17)8-2-1-3-10(16)6-8/h1-7H
InChIKeyDSZDSCVXTVKNLR-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.93
Rot. Bonds2

About (4-bromo-2-chlorophenyl) 3-iodobenzoate

(4-bromo-2-chlorophenyl) 3-iodobenzoate (PubChem CID 4994901) has the molecular formula C13H7BrClIO2 and a molecular weight of 437.46 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 3-iodobenzoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 3-iodobenzoate
PubChem CID4994901
Molecular FormulaC13H7BrClIO2
Molecular Weight437.46 g/mol
Exact Mass435.84
IUPAC Name(4-bromo-2-chlorophenyl) 3-iodobenzoate
SMILESO=C(Oc1ccc(Br)cc1Cl)c1cccc(I)c1
InChIInChI=1S/C13H7BrClIO2/c14-9-4-5-12(11(15)7-9)18-13(17)8-2-1-3-10(16)6-8/h1-7H
InChIKeyDSZDSCVXTVKNLR-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.93
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-bromo-2-chlorophenyl) 4-methylbenzoate
CID 833480
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
(4-bromo-2-chlorophenyl) 4-(difluoromethoxy)-3-methoxybenzoate
CID 7934887
(2-chlorophenyl) 4-bromobenzoate
CID 530842
2-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)ethanone
CID 7809726
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
(3-bromo-4-ethoxyphenyl)-(3-iodophenyl)methanone
CID 113438012
(2-methylphenyl) 3-bromobenzoate
CID 530789
(4-carbamoylphenyl) 3-iodobenzoate
CID 8803284
(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012046

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 3-iodobenzoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 3-iodobenzoate (CID 4994901) is (4-bromo-2-chlorophenyl) 3-iodobenzoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 3-iodobenzoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 3-iodobenzoate is O=C(Oc1ccc(Br)cc1Cl)c1cccc(I)c1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 3-iodobenzoate?
The InChIKey is DSZDSCVXTVKNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClIO2/c14-9-4-5-12(11(15)7-9)18-13(17)8-2-1-3-10(16)6-8/h1-7H.
What are the key properties of (4-bromo-2-chlorophenyl) 3-iodobenzoate?
(4-bromo-2-chlorophenyl) 3-iodobenzoate has a molecular weight of 437.46 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 3-iodobenzoate is sourced from PubChem (CID 4994901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).