methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate

C12H14BrClO3 — CID 174470563

IUPACmethyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc(Cl)c(C(C)Br)c1
InChIInChI=1S/C12H14BrClO3/c1-7(13)10-6-9(4-5-11(10)14)17-8(2)12(15)16-3/h4-8H,1-3H3/t7?,8-/m1/s1
InChIKeyJYSOHQVNNSYNLK-BRFYHDHCSA-N
MW321.60 g/mol
LogP3.74
Rot. Bonds4

About methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate

methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate (PubChem CID 174470563) has the molecular formula C12H14BrClO3 and a molecular weight of 321.60 g/mol. Its IUPAC name is methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate
PubChem CID174470563
Molecular FormulaC12H14BrClO3
Molecular Weight321.60 g/mol
Exact Mass319.98
IUPAC Namemethyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate
SMILESCOC(=O)[C@@H](C)Oc1ccc(Cl)c(C(C)Br)c1
InChIInChI=1S/C12H14BrClO3/c1-7(13)10-6-9(4-5-11(10)14)17-8(2)12(15)16-3/h4-8H,1-3H3/t7?,8-/m1/s1
InChIKeyJYSOHQVNNSYNLK-BRFYHDHCSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl (2S)-2-[4-[(3,6-dichloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 2427450
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
methyl (2S)-2-(3,5-dimethoxyphenoxy)propanoate
CID 97170688
methyl 2-(3-amino-4-fluorophenoxy)propanoate
CID 66717597
methyl (2R)-2-(3-amino-4-fluorophenoxy)propanoate
CID 170783565
methyl 2-[3-(2,4,6-trichlorophenoxy)phenoxy]propanoate
CID 57018174
methyl 2-[2-(1-aminoethyl)-5-methoxyphenoxy]propanoate
CID 82000173
methyl (2R)-2-(3,4,5-trimethoxyphenoxy)propanoate
CID 103338197
methyl (2R)-2-[4-(hydroxymethyl)phenoxy]propanoate
CID 103337931

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate?
The IUPAC name of methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate (CID 174470563) is methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate.
What is the SMILES notation for methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate?
The canonical SMILES for methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate is COC(=O)[C@@H](C)Oc1ccc(Cl)c(C(C)Br)c1.
What is the InChIKey of methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate?
The InChIKey is JYSOHQVNNSYNLK-BRFYHDHCSA-N. The full InChI is InChI=1S/C12H14BrClO3/c1-7(13)10-6-9(4-5-11(10)14)17-8(2)12(15)16-3/h4-8H,1-3H3/t7?,8-/m1/s1.
What are the key properties of methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate?
methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate has a molecular weight of 321.60 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-(1-bromoethyl)-4-chlorophenoxy]propanoate is sourced from PubChem (CID 174470563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).