4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol

C22H21NO2 — CID 166629948

IUPAC4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol
SMILESCCC(Cc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C22H21NO2/c1-2-17(14-16-4-3-13-23-15-16)22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h3-13,15,24-25H,2,14H2,1H3
InChIKeyPXUSNQGSDATUKH-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.95
Rot. Bonds5

About 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol

4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol (PubChem CID 166629948) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol.

Molecular Properties

Compound Name4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol
PubChem CID166629948
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol
SMILESCCC(Cc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C22H21NO2/c1-2-17(14-16-4-3-13-23-15-16)22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h3-13,15,24-25H,2,14H2,1H3
InChIKeyPXUSNQGSDATUKH-UHFFFAOYSA-N
XLogP4.95
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol?
The IUPAC name of 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol (CID 166629948) is 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol.
What is the SMILES notation for 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol?
The canonical SMILES for 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol is CCC(Cc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol?
The InChIKey is PXUSNQGSDATUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-17(14-16-4-3-13-23-15-16)22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h3-13,15,24-25H,2,14H2,1H3.
What are the key properties of 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol?
4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol has a molecular weight of 331.42 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxyphenyl)-2-(pyridin-3-ylmethyl)but-1-enyl]phenol is sourced from PubChem (CID 166629948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).