(2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one

C19H19NO3 — CID 42628328

IUPAC(2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one
SMILESC=C(C)C[C@@]1(C(C)=O)C(=O)Oc2ccc3ccccc3c2N1C
InChIInChI=1S/C19H19NO3/c1-12(2)11-19(13(3)21)18(22)23-16-10-9-14-7-5-6-8-15(14)17(16)20(19)4/h5-10H,1,11H2,2-4H3/t19-/m1/s1
InChIKeyVRAJOSMFOVJCOU-LJQANCHMSA-N
MW309.37 g/mol
LogP3.49
Rot. Bonds3

About (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one

(2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one (PubChem CID 42628328) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one
PubChem CID42628328
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one
SMILESC=C(C)C[C@@]1(C(C)=O)C(=O)Oc2ccc3ccccc3c2N1C
InChIInChI=1S/C19H19NO3/c1-12(2)11-19(13(3)21)18(22)23-16-10-9-14-7-5-6-8-15(14)17(16)20(19)4/h5-10H,1,11H2,2-4H3/t19-/m1/s1
InChIKeyVRAJOSMFOVJCOU-LJQANCHMSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one?
The IUPAC name of (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one (CID 42628328) is (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one.
What is the SMILES notation for (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one?
The canonical SMILES for (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one is C=C(C)C[C@@]1(C(C)=O)C(=O)Oc2ccc3ccccc3c2N1C.
What is the InChIKey of (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one?
The InChIKey is VRAJOSMFOVJCOU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12(2)11-19(13(3)21)18(22)23-16-10-9-14-7-5-6-8-15(14)17(16)20(19)4/h5-10H,1,11H2,2-4H3/t19-/m1/s1.
What are the key properties of (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one?
(2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one has a molecular weight of 309.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetyl-1-methyl-2-(2-methylprop-2-enyl)benzo[f][1,4]benzoxazin-3-one is sourced from PubChem (CID 42628328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).