4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile

C28H21F2NO — CID 139874546

IUPAC4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
SMILESC=CCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C28H21F2NO/c1-2-15-32-24-12-14-25(27(29)17-24)22-11-13-26-23(16-22)10-9-21(28(26)30)8-7-19-3-5-20(18-31)6-4-19/h2-6,9-14,16-17H,1,7-8,15H2
InChIKeyCEAYWPTUAZJTGX-UHFFFAOYSA-N
MW425.48 g/mol
LogP7.01
Rot. Bonds7

About 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874546) has the molecular formula C28H21F2NO and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
PubChem CID139874546
Molecular FormulaC28H21F2NO
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
SMILESC=CCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C28H21F2NO/c1-2-15-32-24-12-14-25(27(29)17-24)22-11-13-26-23(16-22)10-9-21(28(26)30)8-7-19-3-5-20(18-31)6-4-19/h2-6,9-14,16-17H,1,7-8,15H2
InChIKeyCEAYWPTUAZJTGX-UHFFFAOYSA-N
XLogP7.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139874633
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalene
CID 139874566
4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139873321
4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139870962
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
1-fluoro-6-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874285
4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139872531
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139870749
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874997
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-(4-prop-2-enoxyphenyl)naphthalene
CID 139871625

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile (CID 139874546) is 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile is C=CCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is CEAYWPTUAZJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2NO/c1-2-15-32-24-12-14-25(27(29)17-24)22-11-13-26-23(16-22)10-9-21(28(26)30)8-7-19-3-5-20(18-31)6-4-19/h2-6,9-14,16-17H,1,7-8,15H2.
What are the key properties of 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile?
4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 425.48 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).