7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

C32H33FN2O6 — CID 135383027

About 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 135383027) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 135383027
• Molecular Formula: C32H33FN2O6
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: COc1ccc(C2CC(=O)c3c(O)cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3O2)cc1
• InChI: InChI=1S/C32H33FN2O6/c1-38-23-7-4-20(5-8-23)28-19-27(37)31-26(36)17-24(18-30(31)40-28)39-15-3-2-12-35-13-10-21(11-14-35)32-25-9-6-22(33)16-29(25)41-34-32/h4-9,16-18,21,28,36H,2-3,10-15,19H2,1H3
• InChIKey: MPKCUAWIBWMDIB-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	6.43
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 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 135383027) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc(C2CC(=O)c3c(O)cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3O2)cc1.

What is the InChIKey of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is MPKCUAWIBWMDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-38-23-7-4-20(5-8-23)28-19-27(37)31-26(36)17-24(18-30(31)40-28)39-15-3-2-12-35-13-10-21(11-14-35)32-25-9-6-22(33)16-29(25)41-34-32/h4-9,16-18,21,28,36H,2-3,10-15,19H2,1H3.

What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 560.62 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 135383027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).