ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

C22H20F3N3O7 — CID 2213953

IUPACethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)[C@@H]1C(=O)OCC
InChIInChI=1S/C22H20F3N3O7/c1-4-34-20(29)18-11(2)26-21(30)27-19(18)12-5-7-16(17(9-12)33-3)35-15-8-6-13(22(23,24)25)10-14(15)28(31)32/h5-10,18-19H,2,4H2,1,3H3,(H2,26,27,30)/t18-,19+/m1/s1
InChIKeyRYFHGGKAHSUGLD-MOPGFXCFSA-N
MW495.41 g/mol
LogP4.46
Rot. Bonds7

About ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate

ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2213953) has the molecular formula C22H20F3N3O7 and a molecular weight of 495.41 g/mol. Its IUPAC name is ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2213953
Molecular FormulaC22H20F3N3O7
Molecular Weight495.41 g/mol
Exact Mass495.13
IUPAC Nameethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)N[C@@H](c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)[C@@H]1C(=O)OCC
InChIInChI=1S/C22H20F3N3O7/c1-4-34-20(29)18-11(2)26-21(30)27-19(18)12-5-7-16(17(9-12)33-3)35-15-8-6-13(22(23,24)25)10-14(15)28(31)32/h5-10,18-19H,2,4H2,1,3H3,(H2,26,27,30)/t18-,19+/m1/s1
InChIKeyRYFHGGKAHSUGLD-MOPGFXCFSA-N
XLogP4.46
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (4R,5S)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252340
[(E)-but-2-enyl] (4S,5R)-4-(4-ethoxy-3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252726
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819
2-methylpropyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4751022
ethyl (4R,5S)-4-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2366456
5-acetyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methylidene-1,3-diazinan-2-one
CID 4747333
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
2-methylpropyl (4R,5R)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167608
ethyl (4S,5S)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2228211
10-ethyl-9-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126094629
ethyl (4S,5R,6R)-6-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227822

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate (CID 2213953) is ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)N[C@@H](c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is RYFHGGKAHSUGLD-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H20F3N3O7/c1-4-34-20(29)18-11(2)26-21(30)27-19(18)12-5-7-16(17(9-12)33-3)35-15-8-6-13(22(23,24)25)10-14(15)28(31)32/h5-10,18-19H,2,4H2,1,3H3,(H2,26,27,30)/t18-,19+/m1/s1.
What are the key properties of ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate?
ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 495.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2213953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).