(1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one

C26H21NO5 — CID 11247360

IUPAC(1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one
SMILESCOc1ccc(/C=C2\Cc3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC
InChIInChI=1S/C26H21NO5/c1-31-24-12-9-18(15-25(24)32-2)13-20-16-19-5-3-4-6-22(19)23(26(20)28)14-17-7-10-21(11-8-17)27(29)30/h3-15H,16H2,1-2H3/b20-13+,23-14+
InChIKeyFPPLWDXZINPFGE-OIGTWYQWSA-N
MW427.46 g/mol
LogP5.36
Rot. Bonds5

About (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one

(1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one (PubChem CID 11247360) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one.

Molecular Properties

Compound Name(1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one
PubChem CID11247360
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name(1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one
SMILESCOc1ccc(/C=C2\Cc3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC
InChIInChI=1S/C26H21NO5/c1-31-24-12-9-18(15-25(24)32-2)13-20-16-19-5-3-4-6-22(19)23(26(20)28)14-17-7-10-21(11-8-17)27(29)30/h3-15H,16H2,1-2H3/b20-13+,23-14+
InChIKeyFPPLWDXZINPFGE-OIGTWYQWSA-N
XLogP5.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one?
The IUPAC name of (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one (CID 11247360) is (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one.
What is the SMILES notation for (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one?
The canonical SMILES for (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one is COc1ccc(/C=C2\Cc3ccccc3/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC.
What is the InChIKey of (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one?
The InChIKey is FPPLWDXZINPFGE-OIGTWYQWSA-N. The full InChI is InChI=1S/C26H21NO5/c1-31-24-12-9-18(15-25(24)32-2)13-20-16-19-5-3-4-6-22(19)23(26(20)28)14-17-7-10-21(11-8-17)27(29)30/h3-15H,16H2,1-2H3/b20-13+,23-14+.
What are the key properties of (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one?
(1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one has a molecular weight of 427.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-nitrophenyl)methylidene]-4H-naphthalen-2-one is sourced from PubChem (CID 11247360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).