4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene

C26H20F8O3S — CID 145268077

About 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene

4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene (PubChem CID 145268077) has the molecular formula C26H20F8O3S and a molecular weight of 564.49 g/mol. Its IUPAC name is 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene
• PubChem CID: 145268077
• Molecular Formula: C26H20F8O3S
• Molecular Weight: 564.49 g/mol
• Exact Mass: 564.10
• IUPAC Name: 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene
• SMILES: COCCCc1cc(C(F)(F)F)ccc1C1CCOc2cc(SOc3c(F)c(F)c(F)c(F)c3F)ccc21
• InChI: InChI=1S/C26H20F8O3S/c1-35-9-2-3-13-11-14(26(32,33)34)4-6-16(13)17-8-10-36-19-12-15(5-7-18(17)19)38-37-25-23(30)21(28)20(27)22(29)24(25)31/h4-7,11-12,17H,2-3,8-10H2,1H3
• InChIKey: PGHJPLACRBTZES-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.49
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene?

The IUPAC name of 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene (CID 145268077) is 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene.

What is the SMILES notation for 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene?

The canonical SMILES for 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene is COCCCc1cc(C(F)(F)F)ccc1C1CCOc2cc(SOc3c(F)c(F)c(F)c(F)c3F)ccc21.

What is the InChIKey of 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene?

The InChIKey is PGHJPLACRBTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8O3S/c1-35-9-2-3-13-11-14(26(32,33)34)4-6-16(13)17-8-10-36-19-12-15(5-7-18(17)19)38-37-25-23(30)21(28)20(27)22(29)24(25)31/h4-7,11-12,17H,2-3,8-10H2,1H3.

What are the key properties of 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene?

4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene has a molecular weight of 564.49 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]-7-(2,3,4,5,6-pentafluorophenoxy)sulfanyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 145268077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).