(5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one

C20H24BrNO3 — CID 139116217

IUPAC(5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one
SMILESCCCCCCCC(=O)/C=C/[C@@]1(C)OC(c2ccc(Br)cc2)=NC1=O
InChIInChI=1S/C20H24BrNO3/c1-3-4-5-6-7-8-17(23)13-14-20(2)19(24)22-18(25-20)15-9-11-16(21)12-10-15/h9-14H,3-8H2,1-2H3/b14-13+/t20-/m1/s1
InChIKeyJPCUIHOQZYELMH-FBRRREGBSA-N
MW406.32 g/mol
LogP5.00
Rot. Bonds9

About (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one

(5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one (PubChem CID 139116217) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one
PubChem CID139116217
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name(5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one
SMILESCCCCCCCC(=O)/C=C/[C@@]1(C)OC(c2ccc(Br)cc2)=NC1=O
InChIInChI=1S/C20H24BrNO3/c1-3-4-5-6-7-8-17(23)13-14-20(2)19(24)22-18(25-20)15-9-11-16(21)12-10-15/h9-14H,3-8H2,1-2H3/b14-13+/t20-/m1/s1
InChIKeyJPCUIHOQZYELMH-FBRRREGBSA-N
XLogP5.00
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one?
The IUPAC name of (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one (CID 139116217) is (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one.
What is the SMILES notation for (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one?
The canonical SMILES for (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one is CCCCCCCC(=O)/C=C/[C@@]1(C)OC(c2ccc(Br)cc2)=NC1=O.
What is the InChIKey of (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one?
The InChIKey is JPCUIHOQZYELMH-FBRRREGBSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-3-4-5-6-7-8-17(23)13-14-20(2)19(24)22-18(25-20)15-9-11-16(21)12-10-15/h9-14H,3-8H2,1-2H3/b14-13+/t20-/m1/s1.
What are the key properties of (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one?
(5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one has a molecular weight of 406.32 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(4-bromophenyl)-5-methyl-5-[(E)-3-oxodec-1-enyl]-1,3-oxazol-4-one is sourced from PubChem (CID 139116217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).