2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

C24H21Br2NO2 — CID 78143475

IUPAC2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)C(Cc2ccccc2)OC(c2ccc(Br)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3
InChIKeyYYVYIVSNIAMIER-UHFFFAOYSA-N
MW515.25 g/mol
LogP6.09
Rot. Bonds4

About 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one (PubChem CID 78143475) has the molecular formula C24H21Br2NO2 and a molecular weight of 515.25 g/mol. Its IUPAC name is 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one.

Molecular Properties

Compound Name2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
PubChem CID78143475
Molecular FormulaC24H21Br2NO2
Molecular Weight515.25 g/mol
Exact Mass512.99
IUPAC Name2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
SMILESCN1C(=O)C(Cc2ccccc2)OC(c2ccc(Br)cc2)C1c1ccc(Br)cc1
InChIInChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3
InChIKeyYYVYIVSNIAMIER-UHFFFAOYSA-N
XLogP6.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.25
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one?
The IUPAC name of 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one (CID 78143475) is 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one.
What is the SMILES notation for 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one?
The canonical SMILES for 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one is CN1C(=O)C(Cc2ccccc2)OC(c2ccc(Br)cc2)C1c1ccc(Br)cc1.
What is the InChIKey of 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one?
The InChIKey is YYVYIVSNIAMIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3.
What are the key properties of 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one?
2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one has a molecular weight of 515.25 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one is sourced from PubChem (CID 78143475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).