(2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate

C17H16Br2O3 — CID 40736842

IUPAC(2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate
SMILESCc1ccc(C)c(OC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)c1
InChIInChI=1S/C17H16Br2O3/c1-10-4-5-11(2)16(8-10)22-17(20)12(3)21-15-7-6-13(18)9-14(15)19/h4-9,12H,1-3H3/t12-/m1/s1
InChIKeyPSJUMYYWCXSGNN-GFCCVEGCSA-N
MW428.12 g/mol
LogP5.20
Rot. Bonds4

About (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate

(2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate (PubChem CID 40736842) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate
PubChem CID40736842
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name(2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate
SMILESCc1ccc(C)c(OC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)c1
InChIInChI=1S/C17H16Br2O3/c1-10-4-5-11(2)16(8-10)22-17(20)12(3)21-15-7-6-13(18)9-14(15)19/h4-9,12H,1-3H3/t12-/m1/s1
InChIKeyPSJUMYYWCXSGNN-GFCCVEGCSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.12
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methylphenoxy)propanehydrazide
CID 2789718
(2R)-2-(2,4-dibromophenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 1019999
5-bromo-2-[2-(3-methylphenoxy)propanoyloxy]benzoic acid
CID 54854224
2-(2,4-dibromophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 11839379
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
2-(2,4-dibromophenoxy)-N-(3-hydroxy-4-methylphenyl)propanamide
CID 5043403
2-(2,4-dibromophenoxy)-N'-hydroxypropanimidamide
CID 77055072
(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
(4-bromophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
CID 889898

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate?
The IUPAC name of (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate (CID 40736842) is (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate.
What is the SMILES notation for (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate?
The canonical SMILES for (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate is Cc1ccc(C)c(OC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)c1.
What is the InChIKey of (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate?
The InChIKey is PSJUMYYWCXSGNN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-10-4-5-11(2)16(8-10)22-17(20)12(3)21-15-7-6-13(18)9-14(15)19/h4-9,12H,1-3H3/t12-/m1/s1.
What are the key properties of (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate?
(2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate has a molecular weight of 428.12 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) (2R)-2-(2,4-dibromophenoxy)propanoate is sourced from PubChem (CID 40736842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).