4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde

C17H20F3NO4 — CID 143821049

IUPAC4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C=O)cc21
InChIInChI=1S/C17H20F3NO4/c1-16(2)15(23)21(6-4-5-7-24-3)13-8-11(10-22)12(17(18,19)20)9-14(13)25-16/h8-10H,4-7H2,1-3H3
InChIKeyJJQIIXCGWPJTQP-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.45
Rot. Bonds6

About 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde

4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde (PubChem CID 143821049) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde
PubChem CID143821049
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde
SMILESCOCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C=O)cc21
InChIInChI=1S/C17H20F3NO4/c1-16(2)15(23)21(6-4-5-7-24-3)13-8-11(10-22)12(17(18,19)20)9-14(13)25-16/h8-10H,4-7H2,1-3H3
InChIKeyJJQIIXCGWPJTQP-UHFFFAOYSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde (CID 143821049) is 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde is COCCCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C=O)cc21.
What is the InChIKey of 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is JJQIIXCGWPJTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-16(2)15(23)21(6-4-5-7-24-3)13-8-11(10-22)12(17(18,19)20)9-14(13)25-16/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde?
4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 359.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 143821049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).