8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde

C16H13NO4 — CID 82154067

IUPAC8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(c1ccccc1)C(=O)N2
InChIInChI=1S/C16H13NO4/c1-20-13-8-10(9-18)7-12-15(13)21-14(16(19)17-12)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,19)
InChIKeyNNWFSAMRUZWBHI-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.58
Rot. Bonds3

About 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde

8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82154067) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde
PubChem CID82154067
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(c1ccccc1)C(=O)N2
InChIInChI=1S/C16H13NO4/c1-20-13-8-10(9-18)7-12-15(13)21-14(16(19)17-12)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,19)
InChIKeyNNWFSAMRUZWBHI-UHFFFAOYSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154064
6-amino-8-methyl-2-phenyl-4H-1,4-benzoxazin-3-one
CID 82232598
8-ethyl-2-phenyl-4H-1,4-benzoxazin-3-one
CID 69261563
2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 10686792
8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
CID 86664223
8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155594
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 10520316
2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 5318746
8-hydroxy-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
CID 86664225
(2R,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2-phenyl-1,3-oxazolidin-5-one
CID 92857050
4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde
CID 141299183
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde (CID 82154067) is 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde is COc1cc(C=O)cc2c1OC(c1ccccc1)C(=O)N2.
What is the InChIKey of 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is NNWFSAMRUZWBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-20-13-8-10(9-18)7-12-15(13)21-14(16(19)17-12)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,19).
What are the key properties of 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde?
8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 283.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82154067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).