[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate

C33H35FN2O6 — CID 163546586

About [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate

[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 163546586) has the molecular formula C33H35FN2O6 and a molecular weight of 574.65 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 163546586
• Molecular Formula: C33H35FN2O6
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.25
• IUPAC Name: [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate
• SMILES: COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3ccco3)c3cc(F)ccc32)cc(OC)c1OC(=O)N1CCN(C)CC1
• InChI: InChI=1S/C33H35FN2O6/c1-21-26(10-8-24(37)20-25-6-5-15-41-25)29-19-23(34)7-9-27(29)28(21)16-22-17-30(39-3)32(31(18-22)40-4)42-33(38)36-13-11-35(2)12-14-36/h5-7,9,15-19H,8,10-14,20H2,1-4H3/b28-16-
• InChIKey: GPOUSEDCZFRIMQ-NTFVMDSBSA-N
• XLogP: 6.10
• TPSA: 81.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate (CID 163546586) is [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate is COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3ccco3)c3cc(F)ccc32)cc(OC)c1OC(=O)N1CCN(C)CC1.

What is the InChIKey of [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

The InChIKey is GPOUSEDCZFRIMQ-NTFVMDSBSA-N. The full InChI is InChI=1S/C33H35FN2O6/c1-21-26(10-8-24(37)20-25-6-5-15-41-25)29-19-23(34)7-9-27(29)28(21)16-22-17-30(39-3)32(31(18-22)40-4)42-33(38)36-13-11-35(2)12-14-36/h5-7,9,15-19H,8,10-14,20H2,1-4H3/b28-16-.

What are the key properties of [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate?

[4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 574.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-fluoro-3-[4-(furan-2-yl)-3-oxobutyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 163546586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).