(2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one

C30H17F4NOS — CID 146551923

About (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one

(2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one (PubChem CID 146551923) has the molecular formula C30H17F4NOS and a molecular weight of 515.53 g/mol. Its IUPAC name is (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one.

Molecular Properties

• Compound Name: (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one
• PubChem CID: 146551923
• Molecular Formula: C30H17F4NOS
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.10
• IUPAC Name: (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one
• SMILES: O=C1/C(=C\c2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)Cc2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C30H17F4NOS/c31-26-22-16-18(30(36)25(22)27(32)29(34)28(26)33)15-20-13-14-24(37-20)35(19-9-2-1-3-10-19)23-12-6-8-17-7-4-5-11-21(17)23/h1-15H,16H2/b18-15-
• InChIKey: ZYDVJSCTVZZDPU-SDXDJHTJSA-N
• XLogP: 8.75
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one?

The IUPAC name of (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one (CID 146551923) is (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one.

What is the SMILES notation for (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one?

The canonical SMILES for (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one is O=C1/C(=C\c2ccc(N(c3ccccc3)c3cccc4ccccc34)s2)Cc2c(F)c(F)c(F)c(F)c21.

What is the InChIKey of (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one?

The InChIKey is ZYDVJSCTVZZDPU-SDXDJHTJSA-N. The full InChI is InChI=1S/C30H17F4NOS/c31-26-22-16-18(30(36)25(22)27(32)29(34)28(26)33)15-20-13-14-24(37-20)35(19-9-2-1-3-10-19)23-12-6-8-17-7-4-5-11-21(17)23/h1-15H,16H2/b18-15-.

What are the key properties of (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one?

(2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one has a molecular weight of 515.53 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4,5,6,7-tetrafluoro-2-[[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 146551923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).