4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde

C17H23NO5 — CID 143821450

IUPAC4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCOCCCCN1C(=O)C(C)(COC)Oc2ccc(C=O)cc21
InChIInChI=1S/C17H23NO5/c1-17(12-22-3)16(20)18(8-4-5-9-21-2)14-10-13(11-19)6-7-15(14)23-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeyDUYNCYROUYGQQN-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.06
Rot. Bonds8

About 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde

4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 143821450) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID143821450
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCOCCCCN1C(=O)C(C)(COC)Oc2ccc(C=O)cc21
InChIInChI=1S/C17H23NO5/c1-17(12-22-3)16(20)18(8-4-5-9-21-2)14-10-13(11-19)6-7-15(14)23-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeyDUYNCYROUYGQQN-UHFFFAOYSA-N
XLogP2.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde
CID 143821049
4-(3-methoxypropyl)-2,6-dimethyl-2-phenyl-1,4-benzoxazin-3-one
CID 68845948
2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 115031198
7-bromo-N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;N-cyclohexyl-2-(ethoxymethyl)-4-(4-methoxybutyl)-2-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 157439587
2-ethyl-7-(iodomethyl)-4-(3-methoxypropyl)-2,6-dimethyl-1,4-benzoxazin-3-one
CID 89423549
N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane
CID 143729554
1-(4-methoxybutyl)indole-6-carbaldehyde
CID 102910948
methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58375816
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
6-(6-amino-2-ethyl-4-methyl-3-pyridinyl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 132576085

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 143821450) is 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde is COCCCCN1C(=O)C(C)(COC)Oc2ccc(C=O)cc21.
What is the InChIKey of 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is DUYNCYROUYGQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(12-22-3)16(20)18(8-4-5-9-21-2)14-10-13(11-19)6-7-15(14)23-17/h6-7,10-11H,4-5,8-9,12H2,1-3H3.
What are the key properties of 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde?
4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 321.37 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 143821450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).