sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate

C33H33NaO8 — CID 23702996

About sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate

sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate (PubChem CID 23702996) has the molecular formula C33H33NaO8 and a molecular weight of 580.61 g/mol. Its IUPAC name is sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate.

Molecular Properties

• Compound Name: sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate
• PubChem CID: 23702996
• Molecular Formula: C33H33NaO8
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.21
• IUPAC Name: sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate
• SMILES: CCCc1c(OCCCOc2ccc3c(=O)cc(-c4ccc(C(=O)[O-])cc4)oc3c2CCC)ccc(C(C)=O)c1O.[Na+]
• InChI: InChI=1S/C33H34O8.Na/c1-4-7-25-28(15-13-23(20(3)34)31(25)36)39-17-6-18-40-29-16-14-24-27(35)19-30(41-32(24)26(29)8-5-2)21-9-11-22(12-10-21)33(37)38;/h9-16,19,36H,4-8,17-18H2,1-3H3,(H,37,38);/q;+1/p-1
• InChIKey: BOHJOYUBRXHOBC-UHFFFAOYSA-M
• XLogP: 2.49
• TPSA: 126.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	2.49
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 sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate?

The IUPAC name of sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate (CID 23702996) is sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate.

What is the SMILES notation for sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate?

The canonical SMILES for sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate is CCCc1c(OCCCOc2ccc3c(=O)cc(-c4ccc(C(=O)[O-])cc4)oc3c2CCC)ccc(C(C)=O)c1O.[Na+].

What is the InChIKey of sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate?

The InChIKey is BOHJOYUBRXHOBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34O8.Na/c1-4-7-25-28(15-13-23(20(3)34)31(25)36)39-17-6-18-40-29-16-14-24-27(35)19-30(41-32(24)26(29)8-5-2)21-9-11-22(12-10-21)33(37)38;/h9-16,19,36H,4-8,17-18H2,1-3H3,(H,37,38);/q;+1/p-1.

What are the key properties of sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate?

sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate has a molecular weight of 580.61 g/mol, XLogP of 2.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-oxo-8-propylchromen-2-yl]benzoate is sourced from PubChem (CID 23702996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).