ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate

C29H38O4S — CID 57230445

About ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate

ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate (PubChem CID 57230445) has the molecular formula C29H38O4S and a molecular weight of 482.69 g/mol. Its IUPAC name is ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate
• PubChem CID: 57230445
• Molecular Formula: C29H38O4S
• Molecular Weight: 482.69 g/mol
• Exact Mass: 482.25
• IUPAC Name: ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate
• SMILES: CCCCCCSc1cc2c(cc1C#Cc1ccc(CC(=O)OCC)o1)C(C)(C)CC(C)(C)O2
• InChI: InChI=1S/C29H38O4S/c1-7-9-10-11-16-34-26-19-25-24(28(3,4)20-29(5,6)33-25)17-21(26)12-13-22-14-15-23(32-22)18-27(30)31-8-2/h14-15,17,19H,7-11,16,18,20H2,1-6H3
• InChIKey: XNJSUPGMGZOYFD-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 48.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.69
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate (CID 57230445) is ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate?

The canonical SMILES for ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate is CCCCCCSc1cc2c(cc1C#Cc1ccc(CC(=O)OCC)o1)C(C)(C)CC(C)(C)O2.

What is the InChIKey of ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate?

The InChIKey is XNJSUPGMGZOYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4S/c1-7-9-10-11-16-34-26-19-25-24(28(3,4)20-29(5,6)33-25)17-21(26)12-13-22-14-15-23(32-22)18-27(30)31-8-2/h14-15,17,19H,7-11,16,18,20H2,1-6H3.

What are the key properties of ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate?

ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate has a molecular weight of 482.69 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2-(7-hexylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]acetate is sourced from PubChem (CID 57230445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).