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

C30H29F3O — CID 139873179

IUPAC6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H29F3O/c1-2-3-18-34-26-14-7-21(8-15-26)4-5-22-9-16-27-25(19-22)13-12-24(30(27)33)11-6-23-10-17-28(31)29(32)20-23/h7-10,12-17,19-20H,2-6,11,18H2,1H3
InChIKeyLYMAITUFXJZWBS-UHFFFAOYSA-N
MW462.56 g/mol
LogP8.01
Rot. Bonds10

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

6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139873179) has the molecular formula C30H29F3O and a molecular weight of 462.56 g/mol. Its IUPAC name is 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
PubChem CID139873179
Molecular FormulaC30H29F3O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H29F3O/c1-2-3-18-34-26-14-7-21(8-15-26)4-5-22-9-16-27-25(19-22)13-12-24(30(27)33)11-6-23-10-17-28(31)29(32)20-23/h7-10,12-17,19-20H,2-6,11,18H2,1H3
InChIKeyLYMAITUFXJZWBS-UHFFFAOYSA-N
XLogP8.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139873719
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139874697
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139873631
2-[2-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene (CID 139873179) is 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene is CCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene?
The InChIKey is LYMAITUFXJZWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O/c1-2-3-18-34-26-14-7-21(8-15-26)4-5-22-9-16-27-25(19-22)13-12-24(30(27)33)11-6-23-10-17-28(31)29(32)20-23/h7-10,12-17,19-20H,2-6,11,18H2,1H3.
What are the key properties of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene?
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene has a molecular weight of 462.56 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139873179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).