diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate

C16H20BrFO4 — CID 170948751

IUPACdiethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H20BrFO4/c1-5-21-14(19)13(15(20)22-6-2)16(3,4)10-7-8-12(18)11(17)9-10/h7-9,13H,5-6H2,1-4H3
InChIKeyGSESRFGZXFMENE-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.61
Rot. Bonds6

About diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate

diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate (PubChem CID 170948751) has the molecular formula C16H20BrFO4 and a molecular weight of 375.23 g/mol. Its IUPAC name is diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
PubChem CID170948751
Molecular FormulaC16H20BrFO4
Molecular Weight375.23 g/mol
Exact Mass374.05
IUPAC Namediethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H20BrFO4/c1-5-21-14(19)13(15(20)22-6-2)16(3,4)10-7-8-12(18)11(17)9-10/h7-9,13H,5-6H2,1-4H3
InChIKeyGSESRFGZXFMENE-UHFFFAOYSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.61
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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Related Compounds

ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896
2-amino-2-(3-bromo-4-fluorophenyl)propanamide
CID 62913339
ethyl 2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62915549
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 62915911
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
ethyl 4-amino-4-(3-bromo-4-fluorophenyl)butanoate
CID 79735551
diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
CID 62395295
ethyl 3-(3-bromo-4-fluorophenyl)-2-cyanopropanoate
CID 82350262
2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene
CID 89044661
2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene
CID 57278654
diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate
CID 166139358

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate (CID 170948751) is diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(C)c1ccc(F)c(Br)c1.
What is the InChIKey of diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate?
The InChIKey is GSESRFGZXFMENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO4/c1-5-21-14(19)13(15(20)22-6-2)16(3,4)10-7-8-12(18)11(17)9-10/h7-9,13H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate?
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate has a molecular weight of 375.23 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate is sourced from PubChem (CID 170948751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).