3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one

C22H13NO3 — CID 134911854

IUPAC3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESO=c1oc2cc(-c3ccccc3)ccc2c2onc(-c3ccccc3)c12
InChIInChI=1S/C22H13NO3/c24-22-19-20(15-9-5-2-6-10-15)23-26-21(19)17-12-11-16(13-18(17)25-22)14-7-3-1-4-8-14/h1-13H
InChIKeyXTUKZSRULFIGIR-UHFFFAOYSA-N
MW339.35 g/mol
LogP5.27
Rot. Bonds2

About 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one

3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 134911854) has the molecular formula C22H13NO3 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID134911854
Molecular FormulaC22H13NO3
Molecular Weight339.35 g/mol
Exact Mass339.09
IUPAC Name3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESO=c1oc2cc(-c3ccccc3)ccc2c2onc(-c3ccccc3)c12
InChIInChI=1S/C22H13NO3/c24-22-19-20(15-9-5-2-6-10-15)23-26-21(19)17-12-11-16(13-18(17)25-22)14-7-3-1-4-8-14/h1-13H
InChIKeyXTUKZSRULFIGIR-UHFFFAOYSA-N
XLogP5.27
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.35
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one with MolForge

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

Launch Full Analysis

Related Compounds

(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
3-{3-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-propionic acid
CID 44385399
Phenyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 729253
{3-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-acetic acid
CID 44384415
3-{3-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-propionic acid
CID 44385352
[3-(4-Fluorophenyl)-4,9-dioxobenzo[f][1,2]benzoxazol-5-yl] acetate
CID 60165529
1-[[3-(4-propylphenyl)-4H-chromeno[3,4-d][1,2]oxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 53235407
7-(3,5-Dimethyl-1,2-oxazol-4-yl)-5-hydroxy-2-phenylchromen-4-one
CID 164524469
US10399991, Example 35
CID 122537775
2-[3,4-Bis(4-phenoxyphenyl)-1,2-oxazol-5-yl]acetic acid
CID 177382526
US10399991, Example 50
CID 122537760
7-Methoxy-3-methylchromeno[4,3-c][1,2]oxazol-4-one
CID 172450676

Frequently Asked Questions

What is the IUPAC name of 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one (CID 134911854) is 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one is O=c1oc2cc(-c3ccccc3)ccc2c2onc(-c3ccccc3)c12.
What is the InChIKey of 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is XTUKZSRULFIGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO3/c24-22-19-20(15-9-5-2-6-10-15)23-26-21(19)17-12-11-16(13-18(17)25-22)14-7-3-1-4-8-14/h1-13H.
What are the key properties of 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one?
3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 339.35 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diphenylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 134911854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).