6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one

C18H13NO3 — CID 86174519

IUPAC6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one
SMILESCc1ccc(-c2nc3ccc4c(C)cc(=O)oc4c3o2)cc1
InChIInChI=1S/C18H13NO3/c1-10-3-5-12(6-4-10)18-19-14-8-7-13-11(2)9-15(20)21-16(13)17(14)22-18/h3-9H,1-2H3
InChIKeyVCWOQSDORGMZLT-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.22
Rot. Bonds1

About 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one

6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one (PubChem CID 86174519) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one.

Molecular Properties

Compound Name6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one
PubChem CID86174519
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one
SMILESCc1ccc(-c2nc3ccc4c(C)cc(=O)oc4c3o2)cc1
InChIInChI=1S/C18H13NO3/c1-10-3-5-12(6-4-10)18-19-14-8-7-13-11(2)9-15(20)21-16(13)17(14)22-18/h3-9H,1-2H3
InChIKeyVCWOQSDORGMZLT-UHFFFAOYSA-N
XLogP4.22
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.22
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 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one?
The IUPAC name of 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one (CID 86174519) is 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one.
What is the SMILES notation for 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one?
The canonical SMILES for 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one is Cc1ccc(-c2nc3ccc4c(C)cc(=O)oc4c3o2)cc1.
What is the InChIKey of 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one?
The InChIKey is VCWOQSDORGMZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-10-3-5-12(6-4-10)18-19-14-8-7-13-11(2)9-15(20)21-16(13)17(14)22-18/h3-9H,1-2H3.
What are the key properties of 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one?
6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one has a molecular weight of 291.31 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylphenyl)pyrano[3,2-g][1,3]benzoxazol-8-one is sourced from PubChem (CID 86174519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).