6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one

C30H27ClFNO2 — CID 163786202

About 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one

6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one (PubChem CID 163786202) has the molecular formula C30H27ClFNO2 and a molecular weight of 488.00 g/mol. Its IUPAC name is 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one.

Molecular Properties

• Compound Name: 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one
• PubChem CID: 163786202
• Molecular Formula: C30H27ClFNO2
• Molecular Weight: 488.00 g/mol
• Exact Mass: 487.17
• IUPAC Name: 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one
• SMILES: C=CC(=O)CCCOc1ccc(/C(C2=Cc3ccccc3C2)=C(/CC)c2ccc(F)cc2Cl)cn1
• InChI: InChI=1S/C30H27ClFNO2/c1-3-25(34)10-7-15-35-29-14-11-22(19-33-29)30(23-16-20-8-5-6-9-21(20)17-23)26(4-2)27-13-12-24(32)18-28(27)31/h3,5-6,8-9,11-14,16,18-19H,1,4,7,10,15,17H2,2H3/b30-26+
• InChIKey: ZWNNVCGDWJLGRV-URGPHPNLSA-N
• XLogP: 7.75
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.00
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one?

The IUPAC name of 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one (CID 163786202) is 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one.

What is the SMILES notation for 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one?

The canonical SMILES for 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one is C=CC(=O)CCCOc1ccc(/C(C2=Cc3ccccc3C2)=C(/CC)c2ccc(F)cc2Cl)cn1.

What is the InChIKey of 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one?

The InChIKey is ZWNNVCGDWJLGRV-URGPHPNLSA-N. The full InChI is InChI=1S/C30H27ClFNO2/c1-3-25(34)10-7-15-35-29-14-11-22(19-33-29)30(23-16-20-8-5-6-9-21(20)17-23)26(4-2)27-13-12-24(32)18-28(27)31/h3,5-6,8-9,11-14,16,18-19H,1,4,7,10,15,17H2,2H3/b30-26+.

What are the key properties of 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one?

6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one has a molecular weight of 488.00 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one is sourced from PubChem (CID 163786202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).