(2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one

C23H19NO4 — CID 2095613

About (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one

(2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 2095613) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

• Compound Name: (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
• PubChem CID: 2095613
• Molecular Formula: C23H19NO4
• Molecular Weight: 373.41 g/mol
• Exact Mass: 373.13
• IUPAC Name: (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
• SMILES: Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CC2
• InChI: InChI=1S/C23H19NO4/c1-14-11-15(2)20-9-5-17(23(25)21(20)12-14)13-19-8-10-22(28-19)16-3-6-18(7-4-16)24(26)27/h3-4,6-8,10-13H,5,9H2,1-2H3/b17-13-
• InChIKey: JTVOGWBHOJRLRS-LGMDPLHJSA-N
• XLogP: 5.68
• TPSA: 73.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.41
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one?

The IUPAC name of (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one (CID 2095613) is (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one.

What is the SMILES notation for (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one?

The canonical SMILES for (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one is Cc1cc(C)c2c(c1)C(=O)/C(=C\c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CC2.

What is the InChIKey of (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one?

The InChIKey is JTVOGWBHOJRLRS-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H19NO4/c1-14-11-15(2)20-9-5-17(23(25)21(20)12-14)13-19-8-10-22(28-19)16-3-6-18(7-4-16)24(26)27/h3-4,6-8,10-13H,5,9H2,1-2H3/b17-13-.

What are the key properties of (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one?

(2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 373.41 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 2095613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).