3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one

C23H15NO3 — CID 134912057

IUPAC3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCc1noc2c1c(=O)oc1cc(-c3ccccc3)c(-c3ccccc3)cc12
InChIInChI=1S/C23H15NO3/c1-14-21-22(27-24-14)19-12-17(15-8-4-2-5-9-15)18(13-20(19)26-23(21)25)16-10-6-3-7-11-16/h2-13H,1H3
InChIKeyHUQWVUHFYDOXEY-UHFFFAOYSA-N
MW353.38 g/mol
LogP5.58
Rot. Bonds2

About 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one

3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 134912057) has the molecular formula C23H15NO3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID134912057
Molecular FormulaC23H15NO3
Molecular Weight353.38 g/mol
Exact Mass353.11
IUPAC Name3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCc1noc2c1c(=O)oc1cc(-c3ccccc3)c(-c3ccccc3)cc12
InChIInChI=1S/C23H15NO3/c1-14-21-22(27-24-14)19-12-17(15-8-4-2-5-9-15)18(13-20(19)26-23(21)25)16-10-6-3-7-11-16/h2-13H,1H3
InChIKeyHUQWVUHFYDOXEY-UHFFFAOYSA-N
XLogP5.58
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.38
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one (CID 134912057) is 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one is Cc1noc2c1c(=O)oc1cc(-c3ccccc3)c(-c3ccccc3)cc12.
What is the InChIKey of 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is HUQWVUHFYDOXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO3/c1-14-21-22(27-24-14)19-12-17(15-8-4-2-5-9-15)18(13-20(19)26-23(21)25)16-10-6-3-7-11-16/h2-13H,1H3.
What are the key properties of 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one?
3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 353.38 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7,8-diphenylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 134912057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).