(2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one

C22H13F3N2O4 — CID 70456228

IUPAC(2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESNC1=C(c2cccc(C(F)(F)F)c2)C(=O)/C(=C\c2cccc3cc([N+](=O)[O-])ccc23)O1
InChIInChI=1S/C22H13F3N2O4/c23-22(24,25)15-6-2-5-14(9-15)19-20(28)18(31-21(19)26)11-13-4-1-3-12-10-16(27(29)30)7-8-17(12)13/h1-11H,26H2/b18-11+
InChIKeyMBTIKBRYLXOPOO-WOJGMQOQSA-N
MW426.35 g/mol
LogP5.03
Rot. Bonds3

About (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one

(2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one (PubChem CID 70456228) has the molecular formula C22H13F3N2O4 and a molecular weight of 426.35 g/mol. Its IUPAC name is (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one.

Molecular Properties

Compound Name(2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one
PubChem CID70456228
Molecular FormulaC22H13F3N2O4
Molecular Weight426.35 g/mol
Exact Mass426.08
IUPAC Name(2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESNC1=C(c2cccc(C(F)(F)F)c2)C(=O)/C(=C\c2cccc3cc([N+](=O)[O-])ccc23)O1
InChIInChI=1S/C22H13F3N2O4/c23-22(24,25)15-6-2-5-14(9-15)19-20(28)18(31-21(19)26)11-13-4-1-3-12-10-16(27(29)30)7-8-17(12)13/h1-11H,26H2/b18-11+
InChIKeyMBTIKBRYLXOPOO-WOJGMQOQSA-N
XLogP5.03
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The IUPAC name of (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one (CID 70456228) is (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one.
What is the SMILES notation for (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The canonical SMILES for (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one is NC1=C(c2cccc(C(F)(F)F)c2)C(=O)/C(=C\c2cccc3cc([N+](=O)[O-])ccc23)O1.
What is the InChIKey of (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The InChIKey is MBTIKBRYLXOPOO-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H13F3N2O4/c23-22(24,25)15-6-2-5-14(9-15)19-20(28)18(31-21(19)26)11-13-4-1-3-12-10-16(27(29)30)7-8-17(12)13/h1-11H,26H2/b18-11+.
What are the key properties of (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one?
(2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one has a molecular weight of 426.35 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-amino-2-[(6-nitronaphthalen-1-yl)methylidene]-4-[3-(trifluoromethyl)phenyl]furan-3-one is sourced from PubChem (CID 70456228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).