2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene

C32H31F5O2 — CID 139872394

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C32H31F5O2/c1-2-3-4-17-38-26-19-29(33)28(30(34)20-26)16-9-22-8-15-27-24(18-22)12-11-23(31(27)35)10-5-21-6-13-25(14-7-21)39-32(36)37/h6-8,11-15,18-20,32H,2-5,9-10,16-17H2,1H3
InChIKeyPPTOGBCSUFPIHG-UHFFFAOYSA-N
MW542.59 g/mol
LogP9.00
Rot. Bonds13

About 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139872394) has the molecular formula C32H31F5O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene
PubChem CID139872394
Molecular FormulaC32H31F5O2
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C32H31F5O2/c1-2-3-4-17-38-26-19-29(33)28(30(34)20-26)16-9-22-8-15-27-24(18-22)12-11-23(31(27)35)10-5-21-6-13-25(14-7-21)39-32(36)37/h6-8,11-15,18-20,32H,2-5,9-10,16-17H2,1H3
InChIKeyPPTOGBCSUFPIHG-UHFFFAOYSA-N
XLogP9.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 59.00
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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Related Compounds

6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871404
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
CID 139872286
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139873719
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139870950
6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874793
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139873860

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene (CID 139872394) is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene is CCCCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene?
The InChIKey is PPTOGBCSUFPIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5O2/c1-2-3-4-17-38-26-19-29(33)28(30(34)20-26)16-9-22-8-15-27-24(18-22)12-11-23(31(27)35)10-5-21-6-13-25(14-7-21)39-32(36)37/h6-8,11-15,18-20,32H,2-5,9-10,16-17H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene?
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene has a molecular weight of 542.59 g/mol, XLogP of 9.00, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139872394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).