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

C26H26ClFN2O4 — CID 57334553

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

8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one (PubChem CID 57334553) has the molecular formula C26H26ClFN2O4 and a molecular weight of 484.96 g/mol. Its IUPAC name is 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one
• PubChem CID: 57334553
• Molecular Formula: C26H26ClFN2O4
• Molecular Weight: 484.96 g/mol
• Exact Mass: 484.16
• IUPAC Name: 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one
• SMILES: Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
• InChI: InChI=1S/C26H26ClFN2O4/c1-16-14-23(31)33-26-19(16)6-7-21(24(26)27)32-13-3-2-10-30-11-8-17(9-12-30)25-20-5-4-18(28)15-22(20)34-29-25/h4-7,14-15,17H,2-3,8-13H2,1H3
• InChIKey: QBXXUIOGPPBTJN-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 68.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.96
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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]-4-methylchromen-2-one?

The IUPAC name of 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one (CID 57334553) is 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one.

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

The canonical SMILES for 8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12.

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

The InChIKey is QBXXUIOGPPBTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4/c1-16-14-23(31)33-26-19(16)6-7-21(24(26)27)32-13-3-2-10-30-11-8-17(9-12-30)25-20-5-4-18(28)15-22(20)34-29-25/h4-7,14-15,17H,2-3,8-13H2,1H3.

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

8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4-methylchromen-2-one has a molecular weight of 484.96 g/mol, XLogP of 6.07, 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]-4-methylchromen-2-one is sourced from PubChem (CID 57334553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).