8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde

C19H19NO4 — CID 82155594

IUPAC8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C)C(=O)N2C(C)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-12(15-7-5-4-6-8-15)20-16-9-14(11-21)10-17(23-3)18(16)24-13(2)19(20)22/h4-13H,1-3H3
InChIKeyZEFRUUCGBLTLSY-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.38
Rot. Bonds4

About 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde

8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82155594) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
PubChem CID82155594
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C)C(=O)N2C(C)c1ccccc1
InChIInChI=1S/C19H19NO4/c1-12(15-7-5-4-6-8-15)20-16-9-14(11-21)10-17(23-3)18(16)24-13(2)19(20)22/h4-13H,1-3H3
InChIKeyZEFRUUCGBLTLSY-UHFFFAOYSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde (CID 82155594) is 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde is COc1cc(C=O)cc2c1OC(C)C(=O)N2C(C)c1ccccc1.
What is the InChIKey of 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is ZEFRUUCGBLTLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(15-7-5-4-6-8-15)20-16-9-14(11-21)10-17(23-3)18(16)24-13(2)19(20)22/h4-13H,1-3H3.
What are the key properties of 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde?
8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 325.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82155594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).