3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid

C11H9Br2IO4 — CID 154612020

IUPAC3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
SMILESO=C(CCCI)Oc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H9Br2IO4/c12-6-4-7(11(16)17)10(8(13)5-6)18-9(15)2-1-3-14/h4-5H,1-3H2,(H,16,17)
InChIKeyRNGMDMBGXMKECF-UHFFFAOYSA-N
MW491.90 g/mol
LogP4.03
Rot. Bonds5

About 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid

3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid (PubChem CID 154612020) has the molecular formula C11H9Br2IO4 and a molecular weight of 491.90 g/mol. Its IUPAC name is 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
PubChem CID154612020
Molecular FormulaC11H9Br2IO4
Molecular Weight491.90 g/mol
Exact Mass489.79
IUPAC Name3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
SMILESO=C(CCCI)Oc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H9Br2IO4/c12-6-4-7(11(16)17)10(8(13)5-6)18-9(15)2-1-3-14/h4-5H,1-3H2,(H,16,17)
InChIKeyRNGMDMBGXMKECF-UHFFFAOYSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
CID 154611991
3,5-dibromo-2-methoxybenzoic acid
CID 643392
2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 23252278
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
(2,4-dibromo-6-chlorophenyl) pentanoate
CID 90878938
3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
(2,4,6-tribromophenyl) propanoate
CID 3018659
3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
CID 177194260
2-[3-[2-[2-[2-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 100965336
7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid
CID 90685745
3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid
CID 177194221

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid (CID 154612020) is 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid is O=C(CCCI)Oc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid?
The InChIKey is RNGMDMBGXMKECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2IO4/c12-6-4-7(11(16)17)10(8(13)5-6)18-9(15)2-1-3-14/h4-5H,1-3H2,(H,16,17).
What are the key properties of 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid?
3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid has a molecular weight of 491.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid is sourced from PubChem (CID 154612020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).