3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one

C18H13NO3 — CID 122537760

IUPAC3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one
SMILESCc1noc2c(C)c3oc(=O)cc(-c4ccccc4)c3cc12
InChIInChI=1S/C18H13NO3/c1-10-17-15(8-13-11(2)19-22-18(10)13)14(9-16(20)21-17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyWQLCJEUEGDTLIW-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.22
Rot. Bonds1

About 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one

3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one (PubChem CID 122537760) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one.

Molecular Properties

Compound Name3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one
PubChem CID122537760
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one
SMILESCc1noc2c(C)c3oc(=O)cc(-c4ccccc4)c3cc12
InChIInChI=1S/C18H13NO3/c1-10-17-15(8-13-11(2)19-22-18(10)13)14(9-16(20)21-17)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyWQLCJEUEGDTLIW-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 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one?
The IUPAC name of 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one (CID 122537760) is 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one.
What is the SMILES notation for 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one?
The canonical SMILES for 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one is Cc1noc2c(C)c3oc(=O)cc(-c4ccccc4)c3cc12.
What is the InChIKey of 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one?
The InChIKey is WQLCJEUEGDTLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-10-17-15(8-13-11(2)19-22-18(10)13)14(9-16(20)21-17)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one?
3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-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 3,9-dimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one is sourced from PubChem (CID 122537760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).