4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

C34H32F7NO2 — CID 89312628

About 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile

4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (PubChem CID 89312628) has the molecular formula C34H32F7NO2 and a molecular weight of 619.62 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
• PubChem CID: 89312628
• Molecular Formula: C34H32F7NO2
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.23
• IUPAC Name: 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
• SMILES: CCCCCC1CCC(C2COc3cc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)cc3C2)CC1
• InChI: InChI=1S/C34H32F7NO2/c1-2-3-4-5-19-6-8-20(9-7-19)23-10-22-13-27(35)25(16-32(22)43-18-23)21-11-30(38)33(31(39)12-21)34(40,41)44-24-14-28(36)26(17-42)29(37)15-24/h11-16,19-20,23H,2-10,18H2,1H3
• InChIKey: KBGWOGGXQDAOOV-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile (CID 89312628) is 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is CCCCCC1CCC(C2COc3cc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)cc3C2)CC1.

What is the InChIKey of 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

The InChIKey is KBGWOGGXQDAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F7NO2/c1-2-3-4-5-19-6-8-20(9-7-19)23-10-22-13-27(35)25(16-32(22)43-18-23)21-11-30(38)33(31(39)12-21)34(40,41)44-24-14-28(36)26(17-42)29(37)15-24/h11-16,19-20,23H,2-10,18H2,1H3.

What are the key properties of 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile?

4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile has a molecular weight of 619.62 g/mol, XLogP of 9.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-difluoro-4-[6-fluoro-3-(4-pentylcyclohexyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile is sourced from PubChem (CID 89312628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).