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

C20H18BrNO3 — CID 154714993

IUPAC(5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one
SMILESC=C[C@H](c1ccc(Br)cc1)[C@@]1(C)OC(c2ccc(OC)cc2)=NC1=O
InChIInChI=1S/C20H18BrNO3/c1-4-17(13-5-9-15(21)10-6-13)20(2)19(23)22-18(25-20)14-7-11-16(24-3)12-8-14/h4-12,17H,1H2,2-3H3/t17-,20-/m1/s1
InChIKeyQJHZRGZZTQTIHK-YLJYHZDGSA-N
MW400.27 g/mol
LogP4.49
Rot. Bonds5

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

(5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one (PubChem CID 154714993) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one
PubChem CID154714993
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name(5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one
SMILESC=C[C@H](c1ccc(Br)cc1)[C@@]1(C)OC(c2ccc(OC)cc2)=NC1=O
InChIInChI=1S/C20H18BrNO3/c1-4-17(13-5-9-15(21)10-6-13)20(2)19(23)22-18(25-20)14-7-11-16(24-3)12-8-14/h4-12,17H,1H2,2-3H3/t17-,20-/m1/s1
InChIKeyQJHZRGZZTQTIHK-YLJYHZDGSA-N
XLogP4.49
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one?
The IUPAC name of (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one (CID 154714993) is (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one.
What is the SMILES notation for (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one?
The canonical SMILES for (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one is C=C[C@H](c1ccc(Br)cc1)[C@@]1(C)OC(c2ccc(OC)cc2)=NC1=O.
What is the InChIKey of (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one?
The InChIKey is QJHZRGZZTQTIHK-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-4-17(13-5-9-15(21)10-6-13)20(2)19(23)22-18(25-20)14-7-11-16(24-3)12-8-14/h4-12,17H,1H2,2-3H3/t17-,20-/m1/s1.
What are the key properties of (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one?
(5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one has a molecular weight of 400.27 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-1-(4-bromophenyl)prop-2-enyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-one is sourced from PubChem (CID 154714993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).