2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene

C59H53F9O2 — CID 18411087

IUPAC2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
SMILESCCCCCCCc1ccc(CCc2ccc3c(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1.CCc1ccc(CCc2ccc3c(F)c(-c4ccc(OC(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C32H30F6O.C27H23F3O/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-26-24(18-23)15-17-27(30(26)35)25-19-28(33)31(29(34)20-25)39-32(36,37)38;1-2-18-3-5-19(6-4-18)7-8-20-9-15-25-22(17-20)12-16-24(26(25)28)21-10-13-23(14-11-21)31-27(29)30/h8-11,14-20H,2-7,12-13H2,1H3;3-6,9-17,27H,2,7-8H2,1H3
InChIKeyXZDBKGVEYCUJCL-UHFFFAOYSA-N
MW965.05 g/mol
LogP17.72
Rot. Bonds18

About 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene

2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene (PubChem CID 18411087) has the molecular formula C59H53F9O2 and a molecular weight of 965.05 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
PubChem CID18411087
Molecular FormulaC59H53F9O2
Molecular Weight965.05 g/mol
Exact Mass964.39
IUPAC Name2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
SMILESCCCCCCCc1ccc(CCc2ccc3c(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1.CCc1ccc(CCc2ccc3c(F)c(-c4ccc(OC(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C32H30F6O.C27H23F3O/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-26-24(18-23)15-17-27(30(26)35)25-19-28(33)31(29(34)20-25)39-32(36,37)38;1-2-18-3-5-19(6-4-18)7-8-20-9-15-25-22(17-20)12-16-24(26(25)28)21-10-13-23(14-11-21)31-27(29)30/h8-11,14-20H,2-7,12-13H2,1H3;3-6,9-17,27H,2,7-8H2,1H3
InChIKeyXZDBKGVEYCUJCL-UHFFFAOYSA-N
XLogP17.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.05
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene (CID 18411087) is 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene is CCCCCCCc1ccc(CCc2ccc3c(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)cc1.CCc1ccc(CCc2ccc3c(F)c(-c4ccc(OC(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene?
The InChIKey is XZDBKGVEYCUJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6O.C27H23F3O/c1-2-3-4-5-6-7-21-8-10-22(11-9-21)12-13-23-14-16-26-24(18-23)15-17-27(30(26)35)25-19-28(33)31(29(34)20-25)39-32(36,37)38;1-2-18-3-5-19(6-4-18)7-8-20-9-15-25-22(17-20)12-16-24(26(25)28)21-10-13-23(14-11-21)31-27(29)30/h8-11,14-20H,2-7,12-13H2,1H3;3-6,9-17,27H,2,7-8H2,1H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene?
2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene has a molecular weight of 965.05 g/mol, XLogP of 17.72, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalene;2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene is sourced from PubChem (CID 18411087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).