1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid

C23H24BF3O4S — CID 162608823

About 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid

1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid (PubChem CID 162608823) has the molecular formula C23H24BF3O4S and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid
• PubChem CID: 162608823
• Molecular Formula: C23H24BF3O4S
• Molecular Weight: 464.31 g/mol
• Exact Mass: 464.14
• IUPAC Name: 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid
• SMILES: CCCCCc1ccc(-c2cc3ccc(S)c(C(C)B(O)O)c3oc2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H24BF3O4S/c1-3-4-5-6-14-7-9-16(18(11-14)23(25,26)27)17-12-15-8-10-19(32)20(13(2)24(29)30)21(15)31-22(17)28/h7-13,29-30,32H,3-6H2,1-2H3
• InChIKey: SSBRSSQBUIDFAE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 70.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.31
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid?

The IUPAC name of 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid (CID 162608823) is 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid.

What is the SMILES notation for 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid?

The canonical SMILES for 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid is CCCCCc1ccc(-c2cc3ccc(S)c(C(C)B(O)O)c3oc2=O)c(C(F)(F)F)c1.

What is the InChIKey of 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid?

The InChIKey is SSBRSSQBUIDFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BF3O4S/c1-3-4-5-6-14-7-9-16(18(11-14)23(25,26)27)17-12-15-8-10-19(32)20(13(2)24(29)30)21(15)31-22(17)28/h7-13,29-30,32H,3-6H2,1-2H3.

What are the key properties of 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid?

1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid has a molecular weight of 464.31 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]-7-sulfanylchromen-8-yl]ethylboronic acid is sourced from PubChem (CID 162608823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).