N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide

C26H31FNO5PS — CID 59810610

About N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide

N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide (PubChem CID 59810610) has the molecular formula C26H31FNO5PS and a molecular weight of 519.58 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
• PubChem CID: 59810610
• Molecular Formula: C26H31FNO5PS
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
• SMILES: CCOP(=O)(CCNC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21)OCC
• InChI: InChI=1S/C26H31FNO5PS/c1-5-32-34(30,33-6-2)14-13-28-26(29)17-24-18(3)23(22-12-9-20(27)16-25(22)24)15-19-7-10-21(11-8-19)35(4)31/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,28,29)/b23-15-
• InChIKey: YWUYCYXURFQEFG-HAHDFKILSA-N
• XLogP: 5.66
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide?

The IUPAC name of N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide (CID 59810610) is N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide.

What is the SMILES notation for N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide?

The canonical SMILES for N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide is CCOP(=O)(CCNC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21)OCC.

What is the InChIKey of N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide?

The InChIKey is YWUYCYXURFQEFG-HAHDFKILSA-N. The full InChI is InChI=1S/C26H31FNO5PS/c1-5-32-34(30,33-6-2)14-13-28-26(29)17-24-18(3)23(22-12-9-20(27)16-25(22)24)15-19-7-10-21(11-8-19)35(4)31/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,28,29)/b23-15-.

What are the key properties of N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide?

N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide has a molecular weight of 519.58 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide is sourced from PubChem (CID 59810610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).