ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate

C30H38O8 — CID 57228194

About ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate

ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate (PubChem CID 57228194) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate
• PubChem CID: 57228194
• Molecular Formula: C30H38O8
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.26
• IUPAC Name: ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate
• SMILES: CCCc1c(OCCCCC2CC(=O)c3ccc(OCCCC(=O)OCC)cc3O2)ccc(C(C)=O)c1O
• InChI: InChI=1S/C30H38O8/c1-4-9-25-27(15-14-23(20(3)31)30(25)34)37-16-7-6-10-22-18-26(32)24-13-12-21(19-28(24)38-22)36-17-8-11-29(33)35-5-2/h12-15,19,22,34H,4-11,16-18H2,1-3H3
• InChIKey: WQTXHSWIZDPYRS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate?

The IUPAC name of ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate (CID 57228194) is ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate.

What is the SMILES notation for ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate?

The canonical SMILES for ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate is CCCc1c(OCCCCC2CC(=O)c3ccc(OCCCC(=O)OCC)cc3O2)ccc(C(C)=O)c1O.

What is the InChIKey of ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate?

The InChIKey is WQTXHSWIZDPYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O8/c1-4-9-25-27(15-14-23(20(3)31)30(25)34)37-16-7-6-10-22-18-26(32)24-13-12-21(19-28(24)38-22)36-17-8-11-29(33)35-5-2/h12-15,19,22,34H,4-11,16-18H2,1-3H3.

What are the key properties of ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate?

ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate has a molecular weight of 526.63 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]-4-oxo-2,3-dihydrochromen-7-yl]oxy]butanoate is sourced from PubChem (CID 57228194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).