(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one

C19H22BrNO2 — CID 6056623

IUPAC(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
SMILESCCCC1CCC(C2=N/C(=C\c3cccc(Br)c3)C(=O)O2)CC1
InChIInChI=1S/C19H22BrNO2/c1-2-4-13-7-9-15(10-8-13)18-21-17(19(22)23-18)12-14-5-3-6-16(20)11-14/h3,5-6,11-13,15H,2,4,7-10H2,1H3/b17-12-
InChIKeyVBGSCSBVSMYGRV-ATVHPVEESA-N
MW376.29 g/mol
LogP5.35
Rot. Bonds4

About (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one

(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one (PubChem CID 6056623) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
PubChem CID6056623
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Name(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
SMILESCCCC1CCC(C2=N/C(=C\c3cccc(Br)c3)C(=O)O2)CC1
InChIInChI=1S/C19H22BrNO2/c1-2-4-13-7-9-15(10-8-13)18-21-17(19(22)23-18)12-14-5-3-6-16(20)11-14/h3,5-6,11-13,15H,2,4,7-10H2,1H3/b17-12-
InChIKeyVBGSCSBVSMYGRV-ATVHPVEESA-N
XLogP5.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.29
LogP ≤ 55.35
H-Bond Donors ≤ 50
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 (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one (CID 6056623) is (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one is CCCC1CCC(C2=N/C(=C\c3cccc(Br)c3)C(=O)O2)CC1.
What is the InChIKey of (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The InChIKey is VBGSCSBVSMYGRV-ATVHPVEESA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-2-4-13-7-9-15(10-8-13)18-21-17(19(22)23-18)12-14-5-3-6-16(20)11-14/h3,5-6,11-13,15H,2,4,7-10H2,1H3/b17-12-.
What are the key properties of (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one has a molecular weight of 376.29 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6056623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).