methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate

C14H9BrClIO2 — CID 170096344

IUPACmethyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate
SMILESCOC(=O)c1cc(Cl)c(-c2cccc(Br)c2)cc1I
InChIInChI=1S/C14H9BrClIO2/c1-19-14(18)11-6-12(16)10(7-13(11)17)8-3-2-4-9(15)5-8/h2-7H,1H3
InChIKeyVMFWGRQGODRAPY-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.16
Rot. Bonds2

About methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate

methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate (PubChem CID 170096344) has the molecular formula C14H9BrClIO2 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate
PubChem CID170096344
Molecular FormulaC14H9BrClIO2
Molecular Weight451.49 g/mol
Exact Mass449.85
IUPAC Namemethyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate
SMILESCOC(=O)c1cc(Cl)c(-c2cccc(Br)c2)cc1I
InChIInChI=1S/C14H9BrClIO2/c1-19-14(18)11-6-12(16)10(7-13(11)17)8-3-2-4-9(15)5-8/h2-7H,1H3
InChIKeyVMFWGRQGODRAPY-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate 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

methyl 3-(3-bromophenyl)pyridine-2-carboxylate
CID 102538275
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
methyl 2-(3-bromo-5-chlorophenyl)benzoate
CID 142754386
methyl 2-(3-bromophenyl)-6-chloropyrimidine-4-carboxylate
CID 116862374
methyl 6-(3-bromophenyl)-2-ethylpyridine-3-carboxylate
CID 134280333
methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate
CID 70983898
ethane;methyl 3-iodonaphthalene-2-carboxylate
CID 91057809
methyl 4-amino-2-(3-bromophenyl)pyrimidine-5-carboxylate
CID 116646647
methyl 4-(3-bromophenyl)furan-2-carboxylate
CID 117222845
methyl 2-(3-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686704
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 82135015

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate?
The IUPAC name of methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate (CID 170096344) is methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate.
What is the SMILES notation for methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate?
The canonical SMILES for methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate is COC(=O)c1cc(Cl)c(-c2cccc(Br)c2)cc1I.
What is the InChIKey of methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate?
The InChIKey is VMFWGRQGODRAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClIO2/c1-19-14(18)11-6-12(16)10(7-13(11)17)8-3-2-4-9(15)5-8/h2-7H,1H3.
What are the key properties of methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate?
methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate has a molecular weight of 451.49 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)-5-chloro-2-iodobenzoate is sourced from PubChem (CID 170096344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).