methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate

C10H9BrClIO2 — CID 107607992

IUPACmethyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate
SMILESCOC(=O)C(Br)Cc1ccc(I)cc1Cl
InChIInChI=1S/C10H9BrClIO2/c1-15-10(14)8(11)4-6-2-3-7(13)5-9(6)12/h2-3,5,8H,4H2,1H3
InChIKeyOGDVRKDVOICBAW-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.42
Rot. Bonds3

About methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate

methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate (PubChem CID 107607992) has the molecular formula C10H9BrClIO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate
PubChem CID107607992
Molecular FormulaC10H9BrClIO2
Molecular Weight403.44 g/mol
Exact Mass401.85
IUPAC Namemethyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate
SMILESCOC(=O)C(Br)Cc1ccc(I)cc1Cl
InChIInChI=1S/C10H9BrClIO2/c1-15-10(14)8(11)4-6-2-3-7(13)5-9(6)12/h2-3,5,8H,4H2,1H3
InChIKeyOGDVRKDVOICBAW-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
2-chloro-1-ethyl-4-iodobenzene
CID 71044998
1-(2-chloro-4-iodophenyl)butan-2-one
CID 147711432
2-bromo-3-(2-chloro-4-methylphenyl)propanamide
CID 104512971
methyl 2-[(2,4-dichlorophenyl)methyl]-3-oxobutanoate
CID 138755721
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
methyl 2-bromo-3-(2,3,5-trifluorophenyl)propanoate
CID 62812084
methyl 2-bromo-3-[(2,5-dichlorophenyl)methylamino]propanoate
CID 103492200
N-[(2-chloro-4-iodophenyl)methyl]propan-2-amine
CID 130669925
methyl 2-bromo-3-(3,4-dichloroanilino)propanoate
CID 103233555
methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
methyl (2R)-2-(2-bromophenyl)-3-(2,4-dichlorophenyl)propanoate
CID 125467743

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate?
The IUPAC name of methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate (CID 107607992) is methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate is COC(=O)C(Br)Cc1ccc(I)cc1Cl.
What is the InChIKey of methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate?
The InChIKey is OGDVRKDVOICBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClIO2/c1-15-10(14)8(11)4-6-2-3-7(13)5-9(6)12/h2-3,5,8H,4H2,1H3.
What are the key properties of methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate?
methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate has a molecular weight of 403.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2-chloro-4-iodophenyl)propanoate is sourced from PubChem (CID 107607992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).