[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate

C32H32FNO5 — CID 163435315

About [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate

[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate (PubChem CID 163435315) has the molecular formula C32H32FNO5 and a molecular weight of 529.61 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
• PubChem CID: 163435315
• Molecular Formula: C32H32FNO5
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.23
• IUPAC Name: [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
• SMILES: CCCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CCC(=O)Cc3ccccn3)c3cc(F)ccc32)cc1OC
• InChI: InChI=1S/C32H32FNO5/c1-5-8-31(36)39-32-29(37-3)16-21(17-30(32)38-4)15-27-20(2)25(28-18-22(33)10-12-26(27)28)13-11-24(35)19-23-9-6-7-14-34-23/h6-7,9-10,12,14-18H,5,8,11,13,19H2,1-4H3/b27-15-
• InChIKey: MSILKYUDFOWDGL-DICXZTSXSA-N
• XLogP: 6.86
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?

The IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate (CID 163435315) is [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate.

What is the SMILES notation for [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?

The canonical SMILES for [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate is CCCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CCC(=O)Cc3ccccn3)c3cc(F)ccc32)cc1OC.

What is the InChIKey of [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?

The InChIKey is MSILKYUDFOWDGL-DICXZTSXSA-N. The full InChI is InChI=1S/C32H32FNO5/c1-5-8-31(36)39-32-29(37-3)16-21(17-30(32)38-4)15-27-20(2)25(28-18-22(33)10-12-26(27)28)13-11-24(35)19-23-9-6-7-14-34-23/h6-7,9-10,12,14-18H,5,8,11,13,19H2,1-4H3/b27-15-.

What are the key properties of [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?

[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate has a molecular weight of 529.61 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate is sourced from PubChem (CID 163435315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).