2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one

C21H16ClNO2 — CID 5058680

IUPAC2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
SMILESCC(=Cc1ccccc1)C=C1N=C(C=Cc2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C21H16ClNO2/c1-15(13-17-5-3-2-4-6-17)14-19-21(24)25-20(23-19)12-9-16-7-10-18(22)11-8-16/h2-14H,1H3
InChIKeyRZKCRIZOFDUQHW-UHFFFAOYSA-N
MW349.82 g/mol
LogP5.30
Rot. Bonds4

About 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one

2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one (PubChem CID 5058680) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
PubChem CID5058680
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one
SMILESCC(=Cc1ccccc1)C=C1N=C(C=Cc2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C21H16ClNO2/c1-15(13-17-5-3-2-4-6-17)14-19-21(24)25-20(23-19)12-9-16-7-10-18(22)11-8-16/h2-14H,1H3
InChIKeyRZKCRIZOFDUQHW-UHFFFAOYSA-N
XLogP5.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-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 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one (CID 5058680) is 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one is CC(=Cc1ccccc1)C=C1N=C(C=Cc2ccc(Cl)cc2)OC1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one?
The InChIKey is RZKCRIZOFDUQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2/c1-15(13-17-5-3-2-4-6-17)14-19-21(24)25-20(23-19)12-9-16-7-10-18(22)11-8-16/h2-14H,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one?
2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one has a molecular weight of 349.82 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethenyl]-4-(2-methyl-3-phenylprop-2-enylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 5058680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).