3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid

C26H32O6 — CID 19921949

About 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid

3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid (PubChem CID 19921949) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
• PubChem CID: 19921949
• Molecular Formula: C26H32O6
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.22
• IUPAC Name: 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid
• SMILES: CCCc1c(OCCCCCOc2cccc(CCC(=O)O)c2)ccc2c1OCCC2=O
• InChI: InChI=1S/C26H32O6/c1-2-7-22-24(12-11-21-23(27)14-17-32-26(21)22)31-16-5-3-4-15-30-20-9-6-8-19(18-20)10-13-25(28)29/h6,8-9,11-12,18H,2-5,7,10,13-17H2,1H3,(H,28,29)
• InChIKey: JZOQYKHTZRWOBS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid (CID 19921949) is 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid is CCCc1c(OCCCCCOc2cccc(CCC(=O)O)c2)ccc2c1OCCC2=O.

What is the InChIKey of 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid?

The InChIKey is JZOQYKHTZRWOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O6/c1-2-7-22-24(12-11-21-23(27)14-17-32-26(21)22)31-16-5-3-4-15-30-20-9-6-8-19(18-20)10-13-25(28)29/h6,8-9,11-12,18H,2-5,7,10,13-17H2,1H3,(H,28,29).

What are the key properties of 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid?

3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid has a molecular weight of 440.54 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 19921949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).