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

C32H40O10 — CID 57140520

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

3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid (PubChem CID 57140520) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methoxycarbonyl-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-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
• PubChem CID: 57140520
• Molecular Formula: C32H40O10
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid
• SMILES: CCCc1cccc2c1OC(CCC(=O)O)(C(=O)OC)C(OCCCOc1ccc(C(C)=O)c(OC)c1CCC)C2=O
• InChI: InChI=1S/C32H40O10/c1-6-10-21-12-8-13-24-27(36)30(32(31(37)39-5,42-28(21)24)17-16-26(34)35)41-19-9-18-40-25-15-14-22(20(3)33)29(38-4)23(25)11-7-2/h8,12-15,30H,6-7,9-11,16-19H2,1-5H3,(H,34,35)
• InChIKey: ZVNFZJOURVTBLO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxycarbonyl-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-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid (CID 57140520) is 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methoxycarbonyl-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-methoxycarbonyl-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-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid is CCCc1cccc2c1OC(CCC(=O)O)(C(=O)OC)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-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid?

The InChIKey is ZVNFZJOURVTBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O10/c1-6-10-21-12-8-13-24-27(36)30(32(31(37)39-5,42-28(21)24)17-16-26(34)35)41-19-9-18-40-25-15-14-22(20(3)33)29(38-4)23(25)11-7-2/h8,12-15,30H,6-7,9-11,16-19H2,1-5H3,(H,34,35).

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

3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid has a molecular weight of 584.66 g/mol, XLogP of 5.01, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-acetyl-3-methoxy-2-propylphenoxy)propoxy]-2-methoxycarbonyl-4-oxo-8-propyl-3H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 57140520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).