2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile

C20H18FNO — CID 139767001

IUPAC2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
SMILESCCCCCOc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C20H18FNO/c1-2-3-4-13-23-19-11-8-16(9-12-19)5-6-17-7-10-18(15-22)20(21)14-17/h7-12,14H,2-4,13H2,1H3
InChIKeyLTYHULNCAHRSDJ-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.67
Rot. Bonds5

About 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile

2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile (PubChem CID 139767001) has the molecular formula C20H18FNO and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
PubChem CID139767001
Molecular FormulaC20H18FNO
Molecular Weight307.37 g/mol
Exact Mass307.14
IUPAC Name2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
SMILESCCCCCOc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C20H18FNO/c1-2-3-4-13-23-19-11-8-16(9-12-19)5-6-17-7-10-18(15-22)20(21)14-17/h7-12,14H,2-4,13H2,1H3
InChIKeyLTYHULNCAHRSDJ-UHFFFAOYSA-N
XLogP4.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
2-fluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile (CID 139767001) is 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile is CCCCCOc1ccc(C#Cc2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile?
The InChIKey is LTYHULNCAHRSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO/c1-2-3-4-13-23-19-11-8-16(9-12-19)5-6-17-7-10-18(15-22)20(21)14-17/h7-12,14H,2-4,13H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile?
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile has a molecular weight of 307.37 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 139767001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).