methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate

C20H16F3NO7 — CID 70451793

IUPACmethyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate
SMILESCOC(=O)CC(=O)CCC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16F3NO7/c1-30-19(27)10-13(25)4-9-18(26)16-11-15(7-8-17(16)24(28)29)31-14-5-2-12(3-6-14)20(21,22)23/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyFWSUCNRGHJJRFS-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.50
Rot. Bonds9

About methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate

methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate (PubChem CID 70451793) has the molecular formula C20H16F3NO7 and a molecular weight of 439.34 g/mol. Its IUPAC name is methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate.

Molecular Properties

Compound Namemethyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate
PubChem CID70451793
Molecular FormulaC20H16F3NO7
Molecular Weight439.34 g/mol
Exact Mass439.09
IUPAC Namemethyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate
SMILESCOC(=O)CC(=O)CCC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16F3NO7/c1-30-19(27)10-13(25)4-9-18(26)16-11-15(7-8-17(16)24(28)29)31-14-5-2-12(3-6-14)20(21,22)23/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyFWSUCNRGHJJRFS-UHFFFAOYSA-N
XLogP4.50
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-methyl-3,6-dioxohexanoate
CID 70402706
methyl 6-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonylphenyl]-3,6-dioxohexanoate
CID 70401796
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
methyl 3-oxo-3-[4-[4-(trifluoromethyl)phenoxy]anilino]propanoate
CID 169084967
(2-methoxy-2-oxoethyl) 5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 13092253
(NZ)-N-[[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 88726783
N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
CID 70464751
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate?
The IUPAC name of methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate (CID 70451793) is methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate.
What is the SMILES notation for methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate?
The canonical SMILES for methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate is COC(=O)CC(=O)CCC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate?
The InChIKey is FWSUCNRGHJJRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO7/c1-30-19(27)10-13(25)4-9-18(26)16-11-15(7-8-17(16)24(28)29)31-14-5-2-12(3-6-14)20(21,22)23/h2-3,5-8,11H,4,9-10H2,1H3.
What are the key properties of methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate?
methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate has a molecular weight of 439.34 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate is sourced from PubChem (CID 70451793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).