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

C30H28ClF3O — CID 139871856

IUPAC6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H28ClF3O/c1-2-3-16-35-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(30(26)34)10-6-22-18-27(32)29(31)28(33)19-22/h7-9,11-15,17-19H,2-6,10,16H2,1H3
InChIKeyQEJJZUVQKONYDV-UHFFFAOYSA-N
MW497.00 g/mol
LogP8.66
Rot. Bonds10

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

6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139871856) has the molecular formula C30H28ClF3O and a molecular weight of 497.00 g/mol. Its IUPAC name is 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
PubChem CID139871856
Molecular FormulaC30H28ClF3O
Molecular Weight497.00 g/mol
Exact Mass496.18
IUPAC Name6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C30H28ClF3O/c1-2-3-16-35-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(30(26)34)10-6-22-18-27(32)29(31)28(33)19-22/h7-9,11-15,17-19H,2-6,10,16H2,1H3
InChIKeyQEJJZUVQKONYDV-UHFFFAOYSA-N
XLogP8.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
CID 139873909
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
CID 139873058
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139873719
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
2-[2-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838
5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
CID 139872835

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene (CID 139871856) is 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene is CCCCOc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene?
The InChIKey is QEJJZUVQKONYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3O/c1-2-3-16-35-25-13-7-20(8-14-25)4-5-21-9-15-26-24(17-21)12-11-23(30(26)34)10-6-22-18-27(32)29(31)28(33)19-22/h7-9,11-15,17-19H,2-6,10,16H2,1H3.
What are the key properties of 6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene?
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene has a molecular weight of 497.00 g/mol, XLogP of 8.66, 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-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139871856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).