3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile

C22H15FN2O3 — CID 13064229

IUPAC3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(Cc2cc(F)cc(Cc3cc(C#N)ccc3O)c2O)c1
InChIInChI=1S/C22H15FN2O3/c23-19-9-17(7-15-5-13(11-24)1-3-20(15)26)22(28)18(10-19)8-16-6-14(12-25)2-4-21(16)27/h1-6,9-10,26-28H,7-8H2
InChIKeyIMAMDCNTUOVVPQ-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.87
Rot. Bonds4

About 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile

3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile (PubChem CID 13064229) has the molecular formula C22H15FN2O3 and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile
PubChem CID13064229
Molecular FormulaC22H15FN2O3
Molecular Weight374.37 g/mol
Exact Mass374.11
IUPAC Name3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c(Cc2cc(F)cc(Cc3cc(C#N)ccc3O)c2O)c1
InChIInChI=1S/C22H15FN2O3/c23-19-9-17(7-15-5-13(11-24)1-3-20(15)26)22(28)18(10-19)8-16-6-14(12-25)2-4-21(16)27/h1-6,9-10,26-28H,7-8H2
InChIKeyIMAMDCNTUOVVPQ-UHFFFAOYSA-N
XLogP3.87
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile (CID 13064229) is 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile is N#Cc1ccc(O)c(Cc2cc(F)cc(Cc3cc(C#N)ccc3O)c2O)c1.
What is the InChIKey of 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile?
The InChIKey is IMAMDCNTUOVVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3/c23-19-9-17(7-15-5-13(11-24)1-3-20(15)26)22(28)18(10-19)8-16-6-14(12-25)2-4-21(16)27/h1-6,9-10,26-28H,7-8H2.
What are the key properties of 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile?
3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile has a molecular weight of 374.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 13064229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).