3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione

C19H18BrNO4 — CID 134970889

IUPAC3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione
SMILESC=C(C(C)=O)C(c1cc(-c2ccc(Br)cc2)on1)C(C(C)=O)C(C)=O
InChIInChI=1S/C19H18BrNO4/c1-10(11(2)22)18(19(12(3)23)13(4)24)16-9-17(25-21-16)14-5-7-15(20)8-6-14/h5-9,18-19H,1H2,2-4H3
InChIKeyRXSZTTUIRIIOSU-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.13
Rot. Bonds7

About 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione

3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione (PubChem CID 134970889) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione.

Molecular Properties

Compound Name3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione
PubChem CID134970889
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione
SMILESC=C(C(C)=O)C(c1cc(-c2ccc(Br)cc2)on1)C(C(C)=O)C(C)=O
InChIInChI=1S/C19H18BrNO4/c1-10(11(2)22)18(19(12(3)23)13(4)24)16-9-17(25-21-16)14-5-7-15(20)8-6-14/h5-9,18-19H,1H2,2-4H3
InChIKeyRXSZTTUIRIIOSU-UHFFFAOYSA-N
XLogP4.13
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione?
The IUPAC name of 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione (CID 134970889) is 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione.
What is the SMILES notation for 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione?
The canonical SMILES for 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione is C=C(C(C)=O)C(c1cc(-c2ccc(Br)cc2)on1)C(C(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione?
The InChIKey is RXSZTTUIRIIOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-10(11(2)22)18(19(12(3)23)13(4)24)16-9-17(25-21-16)14-5-7-15(20)8-6-14/h5-9,18-19H,1H2,2-4H3.
What are the key properties of 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione?
3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione has a molecular weight of 404.26 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-[5-(4-bromophenyl)-1,2-oxazol-3-yl]-5-methylideneheptane-2,6-dione is sourced from PubChem (CID 134970889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).