2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide

C19H12F3N3O5 — CID 3384344

IUPAC2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H12F3N3O5/c20-19(21,22)12-3-1-2-11(8-12)17-7-5-14(30-17)10-23-24-18(27)15-9-13(25(28)29)4-6-16(15)26/h1-10,26H,(H,24,27)
InChIKeyYDQQDCCQNVHZDN-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.34
Rot. Bonds5

About 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide

2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide (PubChem CID 3384344) has the molecular formula C19H12F3N3O5 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
PubChem CID3384344
Molecular FormulaC19H12F3N3O5
Molecular Weight419.32 g/mol
Exact Mass419.07
IUPAC Name2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C19H12F3N3O5/c20-19(21,22)12-3-1-2-11(8-12)17-7-5-14(30-17)10-23-24-18(27)15-9-13(25(28)29)4-6-16(15)26/h1-10,26H,(H,24,27)
InChIKeyYDQQDCCQNVHZDN-UHFFFAOYSA-N
XLogP4.34
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide (CID 3384344) is 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide is O=C(NN=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide?
The InChIKey is YDQQDCCQNVHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O5/c20-19(21,22)12-3-1-2-11(8-12)17-7-5-14(30-17)10-23-24-18(27)15-9-13(25(28)29)4-6-16(15)26/h1-10,26H,(H,24,27).
What are the key properties of 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide?
2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide has a molecular weight of 419.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-nitro-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 3384344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).