3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one

C19H15NO3 — CID 122537775

IUPAC3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one
SMILESCc1c(-c2ccccc2)c2cc3c(C)noc3c(C)c2oc1=O
InChIInChI=1S/C19H15NO3/c1-10-16(13-7-5-4-6-8-13)15-9-14-12(3)20-23-18(14)11(2)17(15)22-19(10)21/h4-9H,1-3H3
InChIKeyJSSWXZKYXNJBAB-UHFFFAOYSA-N
MW305.33 g/mol
LogP4.53
Rot. Bonds1

About 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one

3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one (PubChem CID 122537775) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one.

Molecular Properties

Compound Name3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one
PubChem CID122537775
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one
SMILESCc1c(-c2ccccc2)c2cc3c(C)noc3c(C)c2oc1=O
InChIInChI=1S/C19H15NO3/c1-10-16(13-7-5-4-6-8-13)15-9-14-12(3)20-23-18(14)11(2)17(15)22-19(10)21/h4-9H,1-3H3
InChIKeyJSSWXZKYXNJBAB-UHFFFAOYSA-N
XLogP4.53
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 54.53
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 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one?
The IUPAC name of 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one (CID 122537775) is 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one.
What is the SMILES notation for 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one?
The canonical SMILES for 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one is Cc1c(-c2ccccc2)c2cc3c(C)noc3c(C)c2oc1=O.
What is the InChIKey of 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one?
The InChIKey is JSSWXZKYXNJBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c1-10-16(13-7-5-4-6-8-13)15-9-14-12(3)20-23-18(14)11(2)17(15)22-19(10)21/h4-9H,1-3H3.
What are the key properties of 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one?
3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one has a molecular weight of 305.33 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9-trimethyl-5-phenylpyrano[3,2-f][1,2]benzoxazol-7-one is sourced from PubChem (CID 122537775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).