ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate

C19H18BrFO3 — CID 11610865

IUPACethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate
SMILESCCOC(=O)CC(Cc1ccc(F)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrFO3/c1-2-24-18(22)12-15(11-13-3-9-17(21)10-4-13)19(23)14-5-7-16(20)8-6-14/h3-10,15H,2,11-12H2,1H3
InChIKeyIWFCIRJJSSGSKQ-UHFFFAOYSA-N
MW393.25 g/mol
LogP4.58
Rot. Bonds7

About ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate

ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate (PubChem CID 11610865) has the molecular formula C19H18BrFO3 and a molecular weight of 393.25 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate
PubChem CID11610865
Molecular FormulaC19H18BrFO3
Molecular Weight393.25 g/mol
Exact Mass392.04
IUPAC Nameethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate
SMILESCCOC(=O)CC(Cc1ccc(F)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrFO3/c1-2-24-18(22)12-15(11-13-3-9-17(21)10-4-13)19(23)14-5-7-16(20)8-6-14/h3-10,15H,2,11-12H2,1H3
InChIKeyIWFCIRJJSSGSKQ-UHFFFAOYSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 125467960
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate (CID 11610865) is ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate is CCOC(=O)CC(Cc1ccc(F)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate?
The InChIKey is IWFCIRJJSSGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO3/c1-2-24-18(22)12-15(11-13-3-9-17(21)10-4-13)19(23)14-5-7-16(20)8-6-14/h3-10,15H,2,11-12H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate?
ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate has a molecular weight of 393.25 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 11610865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).