9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C22H23NO3 — CID 944874

IUPAC9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCc1cc(=O)oc2c3c(ccc12)OCN(c1cc(C)cc(C)c1)C3
InChIInChI=1S/C22H23NO3/c1-4-5-16-11-21(24)26-22-18(16)6-7-20-19(22)12-23(13-25-20)17-9-14(2)8-15(3)10-17/h6-11H,4-5,12-13H2,1-3H3
InChIKeyGDSIAESOQUVYKZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.72
Rot. Bonds3

About 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 944874) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID944874
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCc1cc(=O)oc2c3c(ccc12)OCN(c1cc(C)cc(C)c1)C3
InChIInChI=1S/C22H23NO3/c1-4-5-16-11-21(24)26-22-18(16)6-7-20-19(22)12-23(13-25-20)17-9-14(2)8-15(3)10-17/h6-11H,4-5,12-13H2,1-3H3
InChIKeyGDSIAESOQUVYKZ-UHFFFAOYSA-N
XLogP4.72
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.72
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 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 944874) is 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCc1cc(=O)oc2c3c(ccc12)OCN(c1cc(C)cc(C)c1)C3.
What is the InChIKey of 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is GDSIAESOQUVYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-5-16-11-21(24)26-22-18(16)6-7-20-19(22)12-23(13-25-20)17-9-14(2)8-15(3)10-17/h6-11H,4-5,12-13H2,1-3H3.
What are the key properties of 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 349.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 944874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).