4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one

C27H23NO3 — CID 171347218

IUPAC4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
SMILESCC1(C(CC(=O)/C=C/c2ccccc2)c2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C27H23NO3/c1-27(26(30)31-25(28-27)22-15-9-4-10-16-22)24(21-13-7-3-8-14-21)19-23(29)18-17-20-11-5-2-6-12-20/h2-18,24H,19H2,1H3/b18-17+
InChIKeyBMPFDLILMPIUOA-ISLYRVAYSA-N
MW409.49 g/mol
LogP5.21
Rot. Bonds7

About 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one

4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one (PubChem CID 171347218) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
PubChem CID171347218
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one
SMILESCC1(C(CC(=O)/C=C/c2ccccc2)c2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C27H23NO3/c1-27(26(30)31-25(28-27)22-15-9-4-10-16-22)24(21-13-7-3-8-14-21)19-23(29)18-17-20-11-5-2-6-12-20/h2-18,24H,19H2,1H3/b18-17+
InChIKeyBMPFDLILMPIUOA-ISLYRVAYSA-N
XLogP5.21
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one 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 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one (CID 171347218) is 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one is CC1(C(CC(=O)/C=C/c2ccccc2)c2ccccc2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is BMPFDLILMPIUOA-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-27(26(30)31-25(28-27)22-15-9-4-10-16-22)24(21-13-7-3-8-14-21)19-23(29)18-17-20-11-5-2-6-12-20/h2-18,24H,19H2,1H3/b18-17+.
What are the key properties of 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one?
4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 409.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(E)-3-oxo-1,5-diphenylpent-4-enyl]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 171347218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).