(3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one

C18H16BrNO2 — CID 70697406

IUPAC(3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one
SMILESO=C1O/C(=C/Br)CN(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H16BrNO2/c19-11-16-13-20(12-14-7-3-1-4-8-14)17(18(21)22-16)15-9-5-2-6-10-15/h1-11,17H,12-13H2/b16-11+/t17-/m0/s1
InChIKeyPTTCWDFAEMSNJG-YTBHAWNYSA-N
MW358.24 g/mol
LogP4.02
Rot. Bonds3

About (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one

(3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one (PubChem CID 70697406) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one.

Molecular Properties

Compound Name(3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one
PubChem CID70697406
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name(3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one
SMILESO=C1O/C(=C/Br)CN(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H16BrNO2/c19-11-16-13-20(12-14-7-3-1-4-8-14)17(18(21)22-16)15-9-5-2-6-10-15/h1-11,17H,12-13H2/b16-11+/t17-/m0/s1
InChIKeyPTTCWDFAEMSNJG-YTBHAWNYSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one?
The IUPAC name of (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one (CID 70697406) is (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one.
What is the SMILES notation for (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one?
The canonical SMILES for (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one is O=C1O/C(=C/Br)CN(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one?
The InChIKey is PTTCWDFAEMSNJG-YTBHAWNYSA-N. The full InChI is InChI=1S/C18H16BrNO2/c19-11-16-13-20(12-14-7-3-1-4-8-14)17(18(21)22-16)15-9-5-2-6-10-15/h1-11,17H,12-13H2/b16-11+/t17-/m0/s1.
What are the key properties of (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one?
(3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one has a molecular weight of 358.24 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E)-4-benzyl-6-(bromomethylidene)-3-phenylmorpholin-2-one is sourced from PubChem (CID 70697406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).