(4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

C17H14BrFO3 — CID 2358415

IUPAC(4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCc1ccc(Br)cc1
InChIInChI=1S/C17H14BrFO3/c18-14-5-1-12(2-6-14)11-22-17(21)10-9-16(20)13-3-7-15(19)8-4-13/h1-8H,9-11H2
InChIKeyHUFYUXHKYICOCN-UHFFFAOYSA-N
MW365.20 g/mol
LogP4.29
Rot. Bonds6

About (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate

(4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2358415) has the molecular formula C17H14BrFO3 and a molecular weight of 365.20 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2358415
Molecular FormulaC17H14BrFO3
Molecular Weight365.20 g/mol
Exact Mass364.01
IUPAC Name(4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCc1ccc(Br)cc1
InChIInChI=1S/C17H14BrFO3/c18-14-5-1-12(2-6-14)11-22-17(21)10-9-16(20)13-3-7-15(19)8-4-13/h1-8H,9-11H2
InChIKeyHUFYUXHKYICOCN-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 2358415) is (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(F)cc1)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is HUFYUXHKYICOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO3/c18-14-5-1-12(2-6-14)11-22-17(21)10-9-16(20)13-3-7-15(19)8-4-13/h1-8H,9-11H2.
What are the key properties of (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate?
(4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 365.20 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2358415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).