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

C26H32O4 — CID 22903963

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

ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate (PubChem CID 22903963) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate
• PubChem CID: 22903963
• Molecular Formula: C26H32O4
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.23
• IUPAC Name: ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate
• SMILES: CCOC(=O)CCCCc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)O3)o1
• InChI: InChI=1S/C26H32O4/c1-6-28-24(27)10-8-7-9-20-14-15-21(29-20)13-11-19-12-16-23-22(17-19)25(2,3)18-26(4,5)30-23/h12,14-17H,6-10,18H2,1-5H3
• InChIKey: DMSPIARWTQUIMF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate?

The IUPAC name of ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate (CID 22903963) is ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate.

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

The canonical SMILES for ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate is CCOC(=O)CCCCc1ccc(C#Cc2ccc3c(c2)C(C)(C)CC(C)(C)O3)o1.

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

The InChIKey is DMSPIARWTQUIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-6-28-24(27)10-8-7-9-20-14-15-21(29-20)13-11-19-12-16-23-22(17-19)25(2,3)18-26(4,5)30-23/h12,14-17H,6-10,18H2,1-5H3.

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

ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate has a molecular weight of 408.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[2-(2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]furan-2-yl]pentanoate is sourced from PubChem (CID 22903963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).