3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile

C16H10FNO2 — CID 121271360

IUPAC3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile
SMILESCOc1cc(O)ccc1C#Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H10FNO2/c1-20-16-9-14(19)7-6-13(16)5-4-12-3-2-11(10-18)8-15(12)17/h2-3,6-9,19H,1H3
InChIKeyOXUDPNLLNBOGGT-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.81
Rot. Bonds1

About 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile

3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile (PubChem CID 121271360) has the molecular formula C16H10FNO2 and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile
PubChem CID121271360
Molecular FormulaC16H10FNO2
Molecular Weight267.26 g/mol
Exact Mass267.07
IUPAC Name3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile
SMILESCOc1cc(O)ccc1C#Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H10FNO2/c1-20-16-9-14(19)7-6-13(16)5-4-12-3-2-11(10-18)8-15(12)17/h2-3,6-9,19H,1H3
InChIKeyOXUDPNLLNBOGGT-UHFFFAOYSA-N
XLogP2.81
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
CID 21359662
3-fluoro-4-(2-methoxyphenyl)sulfanylbenzonitrile
CID 61296343
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102074899
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
4-fluoro-3-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 53220839
3-fluoro-4-methoxyphenol
CID 14661613
4-[2-(4-bromo-2-fluorophenyl)ethynyl]-2-fluorobenzonitrile
CID 22922892
4-[2-[4-(ethoxymethyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 20603172
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359627
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
CID 104847878

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile (CID 121271360) is 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile is COc1cc(O)ccc1C#Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile?
The InChIKey is OXUDPNLLNBOGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FNO2/c1-20-16-9-14(19)7-6-13(16)5-4-12-3-2-11(10-18)8-15(12)17/h2-3,6-9,19H,1H3.
What are the key properties of 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile?
3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile has a molecular weight of 267.26 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 121271360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).