(2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one

C15H16BrNO3 — CID 134284894

IUPAC(2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one
SMILESCC(C)C1O/C(=C/C(=O)Cc2ccc(Br)cc2)NC1=O
InChIInChI=1S/C15H16BrNO3/c1-9(2)14-15(19)17-13(20-14)8-12(18)7-10-3-5-11(16)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,17,19)/b13-8+
InChIKeyDHMLMWIOVSAUFC-MDWZMJQESA-N
MW338.20 g/mol
LogP2.57
Rot. Bonds4

About (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one

(2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one (PubChem CID 134284894) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one
PubChem CID134284894
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one
SMILESCC(C)C1O/C(=C/C(=O)Cc2ccc(Br)cc2)NC1=O
InChIInChI=1S/C15H16BrNO3/c1-9(2)14-15(19)17-13(20-14)8-12(18)7-10-3-5-11(16)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,17,19)/b13-8+
InChIKeyDHMLMWIOVSAUFC-MDWZMJQESA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one?
The IUPAC name of (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one (CID 134284894) is (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one.
What is the SMILES notation for (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one?
The canonical SMILES for (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one is CC(C)C1O/C(=C/C(=O)Cc2ccc(Br)cc2)NC1=O.
What is the InChIKey of (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one?
The InChIKey is DHMLMWIOVSAUFC-MDWZMJQESA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9(2)14-15(19)17-13(20-14)8-12(18)7-10-3-5-11(16)6-4-10/h3-6,8-9,14H,7H2,1-2H3,(H,17,19)/b13-8+.
What are the key properties of (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one?
(2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one has a molecular weight of 338.20 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(4-bromophenyl)-2-oxopropylidene]-5-propan-2-yl-1,3-oxazolidin-4-one is sourced from PubChem (CID 134284894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).