4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile

C20H16N2O3 — CID 56928208

IUPAC4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cccc([C@@H](O)CO)n3)cc2)cc1
InChIInChI=1S/C20H16N2O3/c21-12-14-4-8-16(9-5-14)25-17-10-6-15(7-11-17)18-2-1-3-19(22-18)20(24)13-23/h1-11,20,23-24H,13H2/t20-/m0/s1
InChIKeyVDMYHNAZWWEPTP-FQEVSTJZSA-N
MW332.36 g/mol
LogP3.44
Rot. Bonds5

About 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile

4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile (PubChem CID 56928208) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile
PubChem CID56928208
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(-c3cccc([C@@H](O)CO)n3)cc2)cc1
InChIInChI=1S/C20H16N2O3/c21-12-14-4-8-16(9-5-14)25-17-10-6-15(7-11-17)18-2-1-3-19(22-18)20(24)13-23/h1-11,20,23-24H,13H2/t20-/m0/s1
InChIKeyVDMYHNAZWWEPTP-FQEVSTJZSA-N
XLogP3.44
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile (CID 56928208) is 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(-c3cccc([C@@H](O)CO)n3)cc2)cc1.
What is the InChIKey of 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile?
The InChIKey is VDMYHNAZWWEPTP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-12-14-4-8-16(9-5-14)25-17-10-6-15(7-11-17)18-2-1-3-19(22-18)20(24)13-23/h1-11,20,23-24H,13H2/t20-/m0/s1.
What are the key properties of 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile?
4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]benzonitrile is sourced from PubChem (CID 56928208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).