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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Launch Full Analysis

Related Compounds

methyl 7-(difluoromethyl)-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58375816
methyl 4-(4-cyanobutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate
CID 58376754
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
(3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid
CID 67330887
7-chloro-N-cyclohexyl-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58376488
4-(4-methoxybutyl)-2-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 143821450
(3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67331897
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
tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate
CID 86656361
bis(7-bromo-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide);hydrochloride
CID 159686044
7-cyano-N-cyclohexyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 58376687
7-[(cyclopropylamino)methyl]-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one;hydrochloride
CID 67543161

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).