diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate

C16H20BrFO4 — CID 58222065

IUPACdiethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(Cc1cc(F)ccc1Br)C(=O)OCC
InChIInChI=1S/C16H20BrFO4/c1-4-16(14(19)21-5-2,15(20)22-6-3)10-11-9-12(18)7-8-13(11)17/h7-9H,4-6,10H2,1-3H3
InChIKeyJIVXJGDDRBNCSQ-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.65
Rot. Bonds7

About diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate

diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate (PubChem CID 58222065) has the molecular formula C16H20BrFO4 and a molecular weight of 375.23 g/mol. Its IUPAC name is diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate
PubChem CID58222065
Molecular FormulaC16H20BrFO4
Molecular Weight375.23 g/mol
Exact Mass374.05
IUPAC Namediethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(Cc1cc(F)ccc1Br)C(=O)OCC
InChIInChI=1S/C16H20BrFO4/c1-4-16(14(19)21-5-2,15(20)22-6-3)10-11-9-12(18)7-8-13(11)17/h7-9H,4-6,10H2,1-3H3
InChIKeyJIVXJGDDRBNCSQ-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate?
The IUPAC name of diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate (CID 58222065) is diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate is CCOC(=O)C(CC)(Cc1cc(F)ccc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate?
The InChIKey is JIVXJGDDRBNCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO4/c1-4-16(14(19)21-5-2,15(20)22-6-3)10-11-9-12(18)7-8-13(11)17/h7-9H,4-6,10H2,1-3H3.
What are the key properties of diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate?
diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate has a molecular weight of 375.23 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-bromo-5-fluorophenyl)methyl]-2-ethylpropanedioate is sourced from PubChem (CID 58222065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).