4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile

C29H24F3NO — CID 139872736

IUPAC4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
SMILESCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C29H24F3NO/c1-2-34-24-16-27(30)26(28(31)17-24)14-9-20-8-13-25-23(15-20)12-11-22(29(25)32)10-7-19-3-5-21(18-33)6-4-19/h3-6,8,11-13,15-17H,2,7,9-10,14H2,1H3
InChIKeyJDOWZFYIOQBXJF-UHFFFAOYSA-N
MW459.51 g/mol
LogP7.10
Rot. Bonds8

About 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile

4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139872736) has the molecular formula C29H24F3NO and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
PubChem CID139872736
Molecular FormulaC29H24F3NO
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC Name4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
SMILESCCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C29H24F3NO/c1-2-34-24-16-27(30)26(28(31)17-24)14-9-20-8-13-25-23(15-20)12-11-22(29(25)32)10-7-19-3-5-21(18-33)6-4-19/h3-6,8,11-13,15-17H,2,7,9-10,14H2,1H3
InChIKeyJDOWZFYIOQBXJF-UHFFFAOYSA-N
XLogP7.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139872300
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139874977
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
4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139872531
4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874122
4-[2-[1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139872701
4-[2-[6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139871615
4-[2-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2,6-difluorobenzonitrile
CID 139871184
6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871404
6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139871100
4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874624

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile (CID 139872736) is 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile is CCOc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is JDOWZFYIOQBXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO/c1-2-34-24-16-27(30)26(28(31)17-24)14-9-20-8-13-25-23(15-20)12-11-22(29(25)32)10-7-19-3-5-21(18-33)6-4-19/h3-6,8,11-13,15-17H,2,7,9-10,14H2,1H3.
What are the key properties of 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 459.51 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-(4-ethoxy-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139872736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).