6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene

C31H29F5O2 — CID 139873719

IUPAC6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H29F5O2/c1-2-3-16-37-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(29(26)34)10-6-22-18-27(32)30(28(33)19-22)38-31(35)36/h7-9,11-15,17-19,31H,2-6,10,16H2,1H3
InChIKeyDXAASINZYHBMSR-UHFFFAOYSA-N
MW528.56 g/mol
LogP8.61
Rot. Bonds12

About 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene

6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene (PubChem CID 139873719) has the molecular formula C31H29F5O2 and a molecular weight of 528.56 g/mol. Its IUPAC name is 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
PubChem CID139873719
Molecular FormulaC31H29F5O2
Molecular Weight528.56 g/mol
Exact Mass528.21
IUPAC Name6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H29F5O2/c1-2-3-16-37-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(29(26)34)10-6-22-18-27(32)30(28(33)19-22)38-31(35)36/h7-9,11-15,17-19,31H,2-6,10,16H2,1H3
InChIKeyDXAASINZYHBMSR-UHFFFAOYSA-N
XLogP8.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 58.61
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-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene
CID 139870781
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139872394
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139875231
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
CID 139872286
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-(4-propylphenyl)ethyl]naphthalene
CID 139872431

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene (CID 139873719) is 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene is CCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene?
The InChIKey is DXAASINZYHBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5O2/c1-2-3-16-37-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(29(26)34)10-6-22-18-27(32)30(28(33)19-22)38-31(35)36/h7-9,11-15,17-19,31H,2-6,10,16H2,1H3.
What are the key properties of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene?
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene has a molecular weight of 528.56 g/mol, XLogP of 8.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139873719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).