4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide

C23H18F3N3O6 — CID 4305684

IUPAC4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18F3N3O6/c1-14(21(30)27-28-22(31)15-2-6-17(7-3-15)29(32)33)34-18-10-12-20(13-11-18)35-19-8-4-16(5-9-19)23(24,25)26/h2-14H,1H3,(H,27,30)(H,28,31)
InChIKeyYHOKABLYUMCERF-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.63
Rot. Bonds7

About 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide

4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide (PubChem CID 4305684) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide
PubChem CID4305684
Molecular FormulaC23H18F3N3O6
Molecular Weight489.41 g/mol
Exact Mass489.11
IUPAC Name4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18F3N3O6/c1-14(21(30)27-28-22(31)15-2-6-17(7-3-15)29(32)33)34-18-10-12-20(13-11-18)35-19-8-4-16(5-9-19)23(24,25)26/h2-14H,1H3,(H,27,30)(H,28,31)
InChIKeyYHOKABLYUMCERF-UHFFFAOYSA-N
XLogP4.63
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide?
The IUPAC name of 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide (CID 4305684) is 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide.
What is the SMILES notation for 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide?
The canonical SMILES for 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide?
The InChIKey is YHOKABLYUMCERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c1-14(21(30)27-28-22(31)15-2-6-17(7-3-15)29(32)33)34-18-10-12-20(13-11-18)35-19-8-4-16(5-9-19)23(24,25)26/h2-14H,1H3,(H,27,30)(H,28,31).
What are the key properties of 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide?
4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide has a molecular weight of 489.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N'-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyl]benzohydrazide is sourced from PubChem (CID 4305684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).