5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one

C25H23BrFNO3 — CID 76688700

IUPAC5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one
SMILESCOc1ccc(CN2C(=O)C(c3ccccc3)OCC2(C)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C25H23BrFNO3/c1-25(21-14-19(26)10-13-22(21)27)16-31-23(18-6-4-3-5-7-18)24(29)28(25)15-17-8-11-20(30-2)12-9-17/h3-14,23H,15-16H2,1-2H3
InChIKeyCNSAZWSVTWGHEH-UHFFFAOYSA-N
MW484.37 g/mol
LogP5.61
Rot. Bonds5

About 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one

5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one (PubChem CID 76688700) has the molecular formula C25H23BrFNO3 and a molecular weight of 484.37 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one
PubChem CID76688700
Molecular FormulaC25H23BrFNO3
Molecular Weight484.37 g/mol
Exact Mass483.08
IUPAC Name5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one
SMILESCOc1ccc(CN2C(=O)C(c3ccccc3)OCC2(C)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C25H23BrFNO3/c1-25(21-14-19(26)10-13-22(21)27)16-31-23(18-6-4-3-5-7-18)24(29)28(25)15-17-8-11-20(30-2)12-9-17/h3-14,23H,15-16H2,1-2H3
InChIKeyCNSAZWSVTWGHEH-UHFFFAOYSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one (CID 76688700) is 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one is COc1ccc(CN2C(=O)C(c3ccccc3)OCC2(C)c2cc(Br)ccc2F)cc1.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one?
The InChIKey is CNSAZWSVTWGHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFNO3/c1-25(21-14-19(26)10-13-22(21)27)16-31-23(18-6-4-3-5-7-18)24(29)28(25)15-17-8-11-20(30-2)12-9-17/h3-14,23H,15-16H2,1-2H3.
What are the key properties of 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one?
5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one has a molecular weight of 484.37 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one is sourced from PubChem (CID 76688700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).