3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol

C20H15N3O2 — CID 22741973

IUPAC3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol
SMILESOc1cccc(Oc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIInChI=1S/C20H15N3O2/c24-15-4-3-5-16(13-15)25-20-18-7-2-1-6-17(18)19(22-23-20)12-14-8-10-21-11-9-14/h1-11,13,24H,12H2
InChIKeyUMPSBGDWTWPLKE-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.11
Rot. Bonds4

About 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol

3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol (PubChem CID 22741973) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol.

Molecular Properties

Compound Name3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol
PubChem CID22741973
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol
SMILESOc1cccc(Oc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIInChI=1S/C20H15N3O2/c24-15-4-3-5-16(13-15)25-20-18-7-2-1-6-17(18)19(22-23-20)12-14-8-10-21-11-9-14/h1-11,13,24H,12H2
InChIKeyUMPSBGDWTWPLKE-UHFFFAOYSA-N
XLogP4.11
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol?
The IUPAC name of 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol (CID 22741973) is 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol.
What is the SMILES notation for 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol?
The canonical SMILES for 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol is Oc1cccc(Oc2nnc(Cc3ccncc3)c3ccccc23)c1.
What is the InChIKey of 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol?
The InChIKey is UMPSBGDWTWPLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c24-15-4-3-5-16(13-15)25-20-18-7-2-1-6-17(18)19(22-23-20)12-14-8-10-21-11-9-14/h1-11,13,24H,12H2.
What are the key properties of 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol?
3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol has a molecular weight of 329.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]oxyphenol is sourced from PubChem (CID 22741973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).