4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile

C27H23F4NO — CID 139901503

IUPAC4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile
SMILESC=CCCOc1ccc(CCc2cc(F)c(CCc3cc(F)c(C#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C27H23F4NO/c1-2-3-12-33-21-9-6-18(7-10-21)4-5-19-13-24(28)22(25(29)14-19)11-8-20-15-26(30)23(17-32)27(31)16-20/h2,6-7,9-10,13-16H,1,3-5,8,11-12H2
InChIKeyPNUFOADNCSEIOR-UHFFFAOYSA-N
MW453.48 g/mol
LogP6.64
Rot. Bonds10

About 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile

4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile (PubChem CID 139901503) has the molecular formula C27H23F4NO and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile
PubChem CID139901503
Molecular FormulaC27H23F4NO
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile
SMILESC=CCCOc1ccc(CCc2cc(F)c(CCc3cc(F)c(C#N)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C27H23F4NO/c1-2-3-12-33-21-9-6-18(7-10-21)4-5-19-13-24(28)22(25(29)14-19)11-8-20-15-26(30)23(17-32)27(31)16-20/h2,6-7,9-10,13-16H,1,3-5,8,11-12H2
InChIKeyPNUFOADNCSEIOR-UHFFFAOYSA-N
XLogP6.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylphenyl)ethyl]phenyl]ethyl]benzonitrile
CID 139901751
4-[4-[2-(4-but-3-enoxy-2,6-difluorophenyl)ethyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139901614
4-[2-(4-but-3-enyl-2,6-difluorophenyl)ethynyl]-2,6-difluorobenzonitrile
CID 58931960
4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901606
4-[2-(2,6-difluoro-4-pent-1-enylphenyl)ethyl]-2,6-difluorobenzonitrile
CID 54506940
4-[2-[2,6-difluoro-4-(1-fluoropent-1-enyl)phenyl]ethyl]-2,6-difluorobenzonitrile
CID 54364242
2-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857027
4-but-3-enoxypyridine-2-carbonitrile
CID 62936255
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128
2,6-difluoro-4-[2-[4-(2-prop-2-enoxyethyl)cyclohexyl]ethyl]benzonitrile
CID 139901548
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile (CID 139901503) is 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile is C=CCCOc1ccc(CCc2cc(F)c(CCc3cc(F)c(C#N)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile?
The InChIKey is PNUFOADNCSEIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4NO/c1-2-3-12-33-21-9-6-18(7-10-21)4-5-19-13-24(28)22(25(29)14-19)11-8-20-15-26(30)23(17-32)27(31)16-20/h2,6-7,9-10,13-16H,1,3-5,8,11-12H2.
What are the key properties of 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile?
4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile has a molecular weight of 453.48 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-but-3-enoxyphenyl)ethyl]-2,6-difluorophenyl]ethyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 139901503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).