6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene

C31H28F6O2 — CID 139870950

IUPAC6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
SMILESCCCCCCOc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C31H28F6O2/c1-2-3-4-5-14-38-23-17-26(33)29(27(34)18-23)22-11-12-24-21(16-22)10-9-20(30(24)35)8-6-19-7-13-28(25(32)15-19)39-31(36)37/h7,9-13,15-18,31H,2-6,8,14H2,1H3
InChIKeyAKWDQCIQHLFXQU-UHFFFAOYSA-N
MW546.55 g/mol
LogP9.41
Rot. Bonds12

About 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene

6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene (PubChem CID 139870950) has the molecular formula C31H28F6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
PubChem CID139870950
Molecular FormulaC31H28F6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
SMILESCCCCCCOc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C31H28F6O2/c1-2-3-4-5-14-38-23-17-26(33)29(27(34)18-23)22-11-12-24-21(16-22)10-9-20(30(24)35)8-6-19-7-13-28(25(32)15-19)39-31(36)37/h7,9-13,15-18,31H,2-6,8,14H2,1H3
InChIKeyAKWDQCIQHLFXQU-UHFFFAOYSA-N
XLogP9.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 59.41
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

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene
CID 139875090
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139875231
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139873860
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2,6-difluoro-4-(methoxymethyl)phenyl]-1-fluoronaphthalene
CID 139870997
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
CID 139872286
5-butyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyrimidine
CID 139874547
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139872394
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalene
CID 139872431
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139873719

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene (CID 139870950) is 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene is CCCCCCOc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)c(F)c1.
What is the InChIKey of 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene?
The InChIKey is AKWDQCIQHLFXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6O2/c1-2-3-4-5-14-38-23-17-26(33)29(27(34)18-23)22-11-12-24-21(16-22)10-9-20(30(24)35)8-6-19-7-13-28(25(32)15-19)39-31(36)37/h7,9-13,15-18,31H,2-6,8,14H2,1H3.
What are the key properties of 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene?
6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene has a molecular weight of 546.55 g/mol, XLogP of 9.41, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139870950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).