(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate

C17H16BrIO3 — CID 17086619

IUPAC(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(I)cc2)cc1Br
InChIInChI=1S/C17H16BrIO3/c1-11(2)10-21-16-8-3-12(9-15(16)18)17(20)22-14-6-4-13(19)5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyADOQAVXJOVUWHF-UHFFFAOYSA-N
MW475.12 g/mol
LogP5.31
Rot. Bonds5

About (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate

(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate (PubChem CID 17086619) has the molecular formula C17H16BrIO3 and a molecular weight of 475.12 g/mol. Its IUPAC name is (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
PubChem CID17086619
Molecular FormulaC17H16BrIO3
Molecular Weight475.12 g/mol
Exact Mass473.93
IUPAC Name(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(I)cc2)cc1Br
InChIInChI=1S/C17H16BrIO3/c1-11(2)10-21-16-8-3-12(9-15(16)18)17(20)22-14-6-4-13(19)5-7-14/h3-9,11H,10H2,1-2H3
InChIKeyADOQAVXJOVUWHF-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.12
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012798
3-bromo-N-methyl-4-(2-methylpropoxy)benzamide
CID 17351710
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
[4-[(2S)-2-methylbutoxy]phenyl] 3-bromo-4-prop-2-enoxybenzoate
CID 102094315
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
3-bromo-N-ethyl-4-(2-methylpropoxy)benzamide
CID 17351708
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The IUPAC name of (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate (CID 17086619) is (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The canonical SMILES for (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)Oc2ccc(I)cc2)cc1Br.
What is the InChIKey of (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
The InChIKey is ADOQAVXJOVUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrIO3/c1-11(2)10-21-16-8-3-12(9-15(16)18)17(20)22-14-6-4-13(19)5-7-14/h3-9,11H,10H2,1-2H3.
What are the key properties of (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate?
(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate has a molecular weight of 475.12 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 17086619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).