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

C23H21NO3 — CID 42628326

IUPAC(2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one
SMILESCC(=O)[C@]1(Cc2ccccc2C)C(=O)Oc2ccc3ccccc3c2N1C
InChIInChI=1S/C23H21NO3/c1-15-8-4-5-10-18(15)14-23(16(2)25)22(26)27-20-13-12-17-9-6-7-11-19(17)21(20)24(23)3/h4-13H,14H2,1-3H3/t23-/m1/s1
InChIKeyRIKPDTCVHLRXMI-HSZRJFAPSA-N
MW359.43 g/mol
LogP4.07
Rot. Bonds3

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

(2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one (PubChem CID 42628326) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one
PubChem CID42628326
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name(2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one
SMILESCC(=O)[C@]1(Cc2ccccc2C)C(=O)Oc2ccc3ccccc3c2N1C
InChIInChI=1S/C23H21NO3/c1-15-8-4-5-10-18(15)14-23(16(2)25)22(26)27-20-13-12-17-9-6-7-11-19(17)21(20)24(23)3/h4-13H,14H2,1-3H3/t23-/m1/s1
InChIKeyRIKPDTCVHLRXMI-HSZRJFAPSA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one?
The IUPAC name of (2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one (CID 42628326) is (2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one.
What is the SMILES notation for (2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one?
The canonical SMILES for (2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one is CC(=O)[C@]1(Cc2ccccc2C)C(=O)Oc2ccc3ccccc3c2N1C.
What is the InChIKey of (2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one?
The InChIKey is RIKPDTCVHLRXMI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21NO3/c1-15-8-4-5-10-18(15)14-23(16(2)25)22(26)27-20-13-12-17-9-6-7-11-19(17)21(20)24(23)3/h4-13H,14H2,1-3H3/t23-/m1/s1.
What are the key properties of (2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one?
(2R)-2-acetyl-1-methyl-2-[(2-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one has a molecular weight of 359.43 g/mol, XLogP of 4.07, 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-methylphenyl)methyl]benzo[f][1,4]benzoxazin-3-one is sourced from PubChem (CID 42628326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).