1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene

C43H49F9O3 — CID 122542592

About 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene

1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene (PubChem CID 122542592) has the molecular formula C43H49F9O3 and a molecular weight of 784.84 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene
• PubChem CID: 122542592
• Molecular Formula: C43H49F9O3
• Molecular Weight: 784.84 g/mol
• Exact Mass: 784.35
• IUPAC Name: 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene
• SMILES: C/C=C/C1CCC(c2ccc(OCOCCCCCC(CCCCCCCOc3ccc(-c4ccc(F)c(F)c4)c(F)c3F)C(F)=C(F)F)c(F)c2F)CC1
• InChI: InChI=1S/C43H49F9O3/c1-2-11-28-14-16-29(17-15-28)32-19-23-37(42(50)39(32)47)55-27-53-24-9-6-8-13-30(38(46)43(51)52)12-7-4-3-5-10-25-54-36-22-20-33(40(48)41(36)49)31-18-21-34(44)35(45)26-31/h2,11,18-23,26,28-30H,3-10,12-17,24-25,27H2,1H3/b11-2+
• InChIKey: SFNAUGNZNFABEY-BIIKFXOESA-N
• XLogP: 14.06
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.84
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene?

The IUPAC name of 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene (CID 122542592) is 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene.

What is the SMILES notation for 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene?

The canonical SMILES for 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene is C/C=C/C1CCC(c2ccc(OCOCCCCCC(CCCCCCCOc3ccc(-c4ccc(F)c(F)c4)c(F)c3F)C(F)=C(F)F)c(F)c2F)CC1.

What is the InChIKey of 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene?

The InChIKey is SFNAUGNZNFABEY-BIIKFXOESA-N. The full InChI is InChI=1S/C43H49F9O3/c1-2-11-28-14-16-29(17-15-28)32-19-23-37(42(50)39(32)47)55-27-53-24-9-6-8-13-30(38(46)43(51)52)12-7-4-3-5-10-25-54-36-22-20-33(40(48)41(36)49)31-18-21-34(44)35(45)26-31/h2,11,18-23,26,28-30H,3-10,12-17,24-25,27H2,1H3/b11-2+.

What are the key properties of 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene?

1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene has a molecular weight of 784.84 g/mol, XLogP of 14.06, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-4-[13-[[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenoxy]methoxy]-8-(1,2,2-trifluoroethenyl)tridecoxy]-2,3-difluorobenzene is sourced from PubChem (CID 122542592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).