3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid

C31H40O8 — CID 57155276

About 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid

3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid (PubChem CID 57155276) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
• PubChem CID: 57155276
• Molecular Formula: C31H40O8
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.27
• IUPAC Name: 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
• SMILES: CCCc1cccc2c1OC(C)(CCC(=O)O)C(OCCCOc1ccc(C(C)=O)c(OC)c1CCC)C2=O
• InChI: InChI=1S/C31H40O8/c1-6-10-21-12-8-13-24-27(35)30(31(4,39-28(21)24)17-16-26(33)34)38-19-9-18-37-25-15-14-22(20(3)32)29(36-5)23(25)11-7-2/h8,12-15,30H,6-7,9-11,16-19H2,1-5H3,(H,33,34)
• InChIKey: ZCBDCPCTVZDIEN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?

The IUPAC name of 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid (CID 57155276) is 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid.

What is the SMILES notation for 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?

The canonical SMILES for 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid is CCCc1cccc2c1OC(C)(CCC(=O)O)C(OCCCOc1ccc(C(C)=O)c(OC)c1CCC)C2=O.

What is the InChIKey of 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?

The InChIKey is ZCBDCPCTVZDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O8/c1-6-10-21-12-8-13-24-27(35)30(31(4,39-28(21)24)17-16-26(33)34)38-19-9-18-37-25-15-14-22(20(3)32)29(36-5)23(25)11-7-2/h8,12-15,30H,6-7,9-11,16-19H2,1-5H3,(H,33,34).

What are the key properties of 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?

3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid has a molecular weight of 540.65 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 57155276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).