5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene

C29H24F3NS — CID 169279822

About 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene

5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279822) has the molecular formula C29H24F3NS and a molecular weight of 475.58 g/mol. Its IUPAC name is 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 169279822
• Molecular Formula: C29H24F3NS
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.16
• IUPAC Name: 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCC1CCc2c(cc(F)c(-c3ccc(C#Cc4ccc(N=C=S)c(F)c4)c(C)c3)c2F)C1
• InChI: InChI=1S/C29H24F3NS/c1-3-4-19-6-11-24-23(14-19)16-26(31)28(29(24)32)22-10-9-21(18(2)13-22)8-5-20-7-12-27(33-17-34)25(30)15-20/h7,9-10,12-13,15-16,19H,3-4,6,11,14H2,1-2H3
• InChIKey: SFQXHAJXWNZQON-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 169279822) is 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(cc(F)c(-c3ccc(C#Cc4ccc(N=C=S)c(F)c4)c(C)c3)c2F)C1.

What is the InChIKey of 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is SFQXHAJXWNZQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NS/c1-3-4-19-6-11-24-23(14-19)16-26(31)28(29(24)32)22-10-9-21(18(2)13-22)8-5-20-7-12-27(33-17-34)25(30)15-20/h7,9-10,12-13,15-16,19H,3-4,6,11,14H2,1-2H3.

What are the key properties of 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 475.58 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-6-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).