ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate

C21H30BrFO5 — CID 167505513

IUPACethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C(CCOCCOC(C)C)C(=O)CBr)c1F
InChIInChI=1S/C21H30BrFO5/c1-4-27-20(25)9-8-16-6-5-7-18(21(16)23)17(19(24)14-22)10-11-26-12-13-28-15(2)3/h5-7,15,17H,4,8-14H2,1-3H3
InChIKeyWJDCNFNZIHNDQR-UHFFFAOYSA-N
MW461.37 g/mol
LogP4.20
Rot. Bonds14

About ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate

ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate (PubChem CID 167505513) has the molecular formula C21H30BrFO5 and a molecular weight of 461.37 g/mol. Its IUPAC name is ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate
PubChem CID167505513
Molecular FormulaC21H30BrFO5
Molecular Weight461.37 g/mol
Exact Mass460.13
IUPAC Nameethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C(CCOCCOC(C)C)C(=O)CBr)c1F
InChIInChI=1S/C21H30BrFO5/c1-4-27-20(25)9-8-16-6-5-7-18(21(16)23)17(19(24)14-22)10-11-26-12-13-28-15(2)3/h5-7,15,17H,4,8-14H2,1-3H3
InChIKeyWJDCNFNZIHNDQR-UHFFFAOYSA-N
XLogP4.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate (CID 167505513) is ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate is CCOC(=O)CCc1cccc(C(CCOCCOC(C)C)C(=O)CBr)c1F.
What is the InChIKey of ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate?
The InChIKey is WJDCNFNZIHNDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrFO5/c1-4-27-20(25)9-8-16-6-5-7-18(21(16)23)17(19(24)14-22)10-11-26-12-13-28-15(2)3/h5-7,15,17H,4,8-14H2,1-3H3.
What are the key properties of ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate?
ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate has a molecular weight of 461.37 g/mol, XLogP of 4.20, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[1-bromo-2-oxo-5-(2-propan-2-yloxyethoxy)pentan-3-yl]-2-fluorophenyl]propanoate is sourced from PubChem (CID 167505513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).