8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one

C26H28ClFN2O4 — CID 86275675

About 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one

8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one (PubChem CID 86275675) has the molecular formula C26H28ClFN2O4 and a molecular weight of 486.97 g/mol. Its IUPAC name is 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one
• PubChem CID: 86275675
• Molecular Formula: C26H28ClFN2O4
• Molecular Weight: 486.97 g/mol
• Exact Mass: 486.17
• IUPAC Name: 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one
• SMILES: CC1CC(=O)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)c2O1
• InChI: InChI=1S/C26H28ClFN2O4/c1-16-14-21(31)19-6-7-22(24(27)26(19)33-16)32-13-3-2-10-30-11-8-17(9-12-30)25-20-5-4-18(28)15-23(20)34-29-25/h4-7,15-17H,2-3,8-14H2,1H3
• InChIKey: MGIPLSRNTCABAG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.97
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one?

The IUPAC name of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one (CID 86275675) is 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one.

What is the SMILES notation for 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one?

The canonical SMILES for 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one is CC1CC(=O)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)c2O1.

What is the InChIKey of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one?

The InChIKey is MGIPLSRNTCABAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O4/c1-16-14-21(31)19-6-7-22(24(27)26(19)33-16)32-13-3-2-10-30-11-8-17(9-12-30)25-20-5-4-18(28)15-23(20)34-29-25/h4-7,15-17H,2-3,8-14H2,1H3.

What are the key properties of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one?

8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one has a molecular weight of 486.97 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 86275675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).