8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde

C16H21NO4 — CID 82155730

IUPAC8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C(C)C)C(=O)N2C(C)C
InChIInChI=1S/C16H21NO4/c1-9(2)14-16(19)17(10(3)4)12-6-11(8-18)7-13(20-5)15(12)21-14/h6-10,14H,1-5H3
InChIKeyDFGUHRYZFIVHFN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.67
Rot. Bonds4

About 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde

8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82155730) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde
PubChem CID82155730
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C(C)C)C(=O)N2C(C)C
InChIInChI=1S/C16H21NO4/c1-9(2)14-16(19)17(10(3)4)12-6-11(8-18)7-13(20-5)15(12)21-14/h6-10,14H,1-5H3
InChIKeyDFGUHRYZFIVHFN-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
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
2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156032
8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155594
6-(hydroxymethyl)-8-methoxy-2-propan-2-yl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82155753
2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156007
8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154067
4-methoxy-1,3,2-benzodioxazole-6-carbaldehyde
CID 141299183
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 15410462

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde (CID 82155730) is 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde is COc1cc(C=O)cc2c1OC(C(C)C)C(=O)N2C(C)C.
What is the InChIKey of 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is DFGUHRYZFIVHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9(2)14-16(19)17(10(3)4)12-6-11(8-18)7-13(20-5)15(12)21-14/h6-10,14H,1-5H3.
What are the key properties of 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde?
8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 291.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82155730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).