methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate

C17H17F6NO4 — CID 139881324

IUPACmethyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate
SMILESCO/C=C(C(=O)OC)\C(=C/CC/C=C(\C1=NOCC=C1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H17F6NO4/c1-26-10-11(15(25)27-2)12(16(18,19)20)6-3-4-7-13(17(21,22)23)14-8-5-9-28-24-14/h5-8,10H,3-4,9H2,1-2H3/b11-10+,12-6+,13-7+
InChIKeyWQBTXCAEAXAOBH-GEYJCTPESA-N
MW413.31 g/mol
LogP4.39
Rot. Bonds7

About methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate

methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate (PubChem CID 139881324) has the molecular formula C17H17F6NO4 and a molecular weight of 413.31 g/mol. Its IUPAC name is methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate
PubChem CID139881324
Molecular FormulaC17H17F6NO4
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Namemethyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate
SMILESCO/C=C(C(=O)OC)\C(=C/CC/C=C(\C1=NOCC=C1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H17F6NO4/c1-26-10-11(15(25)27-2)12(16(18,19)20)6-3-4-7-13(17(21,22)23)14-8-5-9-28-24-14/h5-8,10H,3-4,9H2,1-2H3/b11-10+,12-6+,13-7+
InChIKeyWQBTXCAEAXAOBH-GEYJCTPESA-N
XLogP4.39
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.39
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'}

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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)-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate
CID 141905015
methyl 2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)octa-3,7-dienoate
CID 173302988
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 (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate?
The IUPAC name of methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate (CID 139881324) is methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate.
What is the SMILES notation for methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate?
The canonical SMILES for methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate is CO/C=C(C(=O)OC)\C(=C/CC/C=C(\C1=NOCC=C1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate?
The InChIKey is WQBTXCAEAXAOBH-GEYJCTPESA-N. The full InChI is InChI=1S/C17H17F6NO4/c1-26-10-11(15(25)27-2)12(16(18,19)20)6-3-4-7-13(17(21,22)23)14-8-5-9-28-24-14/h5-8,10H,3-4,9H2,1-2H3/b11-10+,12-6+,13-7+.
What are the key properties of methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate?
methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate has a molecular weight of 413.31 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,7E)-9,9,9-trifluoro-2-(methoxymethylidene)-8-(6H-oxazin-3-yl)-3-(trifluoromethyl)nona-3,7-dienoate is sourced from PubChem (CID 139881324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).