[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate

C35H36FN2O9PS3 — CID 90323629

About [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate

[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate (PubChem CID 90323629) has the molecular formula C35H36FN2O9PS3 and a molecular weight of 774.85 g/mol. Its IUPAC name is [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate.

Molecular Properties

• Compound Name: [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate
• PubChem CID: 90323629
• Molecular Formula: C35H36FN2O9PS3
• Molecular Weight: 774.85 g/mol
• Exact Mass: 774.13
• IUPAC Name: [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate
• SMILES: CCC(CC(=O)Oc1cc2c(cc1F)C(CC(=O)Oc1ccc(P(=S)(S)N3CCOCC3)cc1)=C(C)/C2=C/c1ccc(S(C)=O)cc1)O[N+](=O)[O-]
• InChI: InChI=1S/C35H36FN2O9PS3/c1-4-24(47-38(41)42)18-34(39)46-33-20-31-28(17-23-5-11-27(12-6-23)51(3)43)22(2)29(30(31)19-32(33)36)21-35(40)45-25-7-9-26(10-8-25)48(49,50)37-13-15-44-16-14-37/h5-12,17,19-20,24H,4,13-16,18,21H2,1-3H3,(H,49,50)/b28-17-
• InChIKey: ONORCCJQZLJKRJ-QRQIAZFYSA-N
• XLogP: 6.37
• TPSA: 134.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.85
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate?

The IUPAC name of [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate (CID 90323629) is [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate.

What is the SMILES notation for [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate?

The canonical SMILES for [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate is CCC(CC(=O)Oc1cc2c(cc1F)C(CC(=O)Oc1ccc(P(=S)(S)N3CCOCC3)cc1)=C(C)/C2=C/c1ccc(S(C)=O)cc1)O[N+](=O)[O-].

What is the InChIKey of [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate?

The InChIKey is ONORCCJQZLJKRJ-QRQIAZFYSA-N. The full InChI is InChI=1S/C35H36FN2O9PS3/c1-4-24(47-38(41)42)18-34(39)46-33-20-31-28(17-23-5-11-27(12-6-23)51(3)43)22(2)29(30(31)19-32(33)36)21-35(40)45-25-7-9-26(10-8-25)48(49,50)37-13-15-44-16-14-37/h5-12,17,19-20,24H,4,13-16,18,21H2,1-3H3,(H,49,50)/b28-17-.

What are the key properties of [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate?

[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate has a molecular weight of 774.85 g/mol, XLogP of 6.37, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]-1-[2-[4-[morpholin-4-yl(sulfanyl)phosphinothioyl]phenoxy]-2-oxoethyl]inden-5-yl] 3-nitrooxypentanoate is sourced from PubChem (CID 90323629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).