methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate

C16H18F3NO4 — CID 173302988

IUPACmethyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate
SMILESCOC=C(C(=O)OC)C(=CCCC=CC1=NOCC=C1)C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-22-11-13(15(21)23-2)14(16(17,18)19)9-5-3-4-7-12-8-6-10-24-20-12/h4,6-9,11H,3,5,10H2,1-2H3
InChIKeyTXOTZLKVSKGWKZ-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.46
Rot. Bonds7

About methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate

methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate (PubChem CID 173302988) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate.

Molecular Properties

Compound Namemethyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate
PubChem CID173302988
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namemethyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate
SMILESCOC=C(C(=O)OC)C(=CCCC=CC1=NOCC=C1)C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-22-11-13(15(21)23-2)14(16(17,18)19)9-5-3-4-7-12-8-6-10-24-20-12/h4,6-9,11H,3,5,10H2,1-2H3
InChIKeyTXOTZLKVSKGWKZ-UHFFFAOYSA-N
XLogP3.46
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-3-methyl-8-(6H-oxazin-3-yl)-4-(trifluoromethyl)nona-3,7-dienoate
CID 139881321
methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate
CID 139881324
methyl (2E,3E,7E)-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate
CID 141905015
Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate
CID 142756194
Ethyl 2-(2-fluoroethoxy)-4-methoxyiminocyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 142756193

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate?
The IUPAC name of methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate (CID 173302988) is methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate.
What is the SMILES notation for methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate?
The canonical SMILES for methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate is COC=C(C(=O)OC)C(=CCCC=CC1=NOCC=C1)C(F)(F)F.
What is the InChIKey of methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate?
The InChIKey is TXOTZLKVSKGWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-22-11-13(15(21)23-2)14(16(17,18)19)9-5-3-4-7-12-8-6-10-24-20-12/h4,6-9,11H,3,5,10H2,1-2H3.
What are the key properties of methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate?
methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate has a molecular weight of 345.32 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate is sourced from PubChem (CID 173302988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).