2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate

C48H48F2O7S2 — CID 58220206

About 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate

2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate (PubChem CID 58220206) has the molecular formula C48H48F2O7S2 and a molecular weight of 839.03 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate
• PubChem CID: 58220206
• Molecular Formula: C48H48F2O7S2
• Molecular Weight: 839.03 g/mol
• Exact Mass: 838.28
• IUPAC Name: 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate
• SMILES: CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOCCOCCOC(=O)CC3=C(C)/C(=C/c4ccc(CS)cc4)c4ccc(F)cc43)c3cc(F)ccc32)cc1
• InChI: InChI=1S/C48H48F2O7S2/c1-31-41(24-33-4-6-35(30-58)7-5-33)39-14-10-36(49)26-45(39)43(31)28-47(51)56-22-20-54-18-16-53-17-19-55-21-23-57-48(52)29-44-32(2)42(40-15-11-37(50)27-46(40)44)25-34-8-12-38(59-3)13-9-34/h4-15,24-27,58H,16-23,28-30H2,1-3H3/b41-24-,42-25-
• InChIKey: PZAPMDGTDMKKFM-NRTMQYHASA-N
• XLogP: 10.39
• TPSA: 80.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.03
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate?

The IUPAC name of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate (CID 58220206) is 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate.

What is the SMILES notation for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate?

The canonical SMILES for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate is CSc1ccc(/C=C2/C(C)=C(CC(=O)OCCOCCOCCOCCOC(=O)CC3=C(C)/C(=C/c4ccc(CS)cc4)c4ccc(F)cc43)c3cc(F)ccc32)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate?

The InChIKey is PZAPMDGTDMKKFM-NRTMQYHASA-N. The full InChI is InChI=1S/C48H48F2O7S2/c1-31-41(24-33-4-6-35(30-58)7-5-33)39-14-10-36(49)26-45(39)43(31)28-47(51)56-22-20-54-18-16-53-17-19-55-21-23-57-48(52)29-44-32(2)42(40-15-11-37(50)27-46(40)44)25-34-8-12-38(59-3)13-9-34/h4-15,24-27,58H,16-23,28-30H2,1-3H3/b41-24-,42-25-.

What are the key properties of 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate?

2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate has a molecular weight of 839.03 g/mol, XLogP of 10.39, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-[(3Z)-6-fluoro-2-methyl-3-[[4-(sulfanylmethyl)phenyl]methylidene]inden-1-yl]acetate is sourced from PubChem (CID 58220206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).