4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one

C20H14FN3O2 — CID 110187327

IUPAC4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(F)c(OCc3ccncc3)c2)c2ccccc12
InChIInChI=1S/C20H14FN3O2/c21-17-6-5-14(11-18(17)26-12-13-7-9-22-10-8-13)19-15-3-1-2-4-16(15)20(25)24-23-19/h1-11H,12H2,(H,24,25)
InChIKeyYADUQICLBPPPLU-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.70
Rot. Bonds4

About 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one

4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one (PubChem CID 110187327) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one
PubChem CID110187327
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2ccc(F)c(OCc3ccncc3)c2)c2ccccc12
InChIInChI=1S/C20H14FN3O2/c21-17-6-5-14(11-18(17)26-12-13-7-9-22-10-8-13)19-15-3-1-2-4-16(15)20(25)24-23-19/h1-11H,12H2,(H,24,25)
InChIKeyYADUQICLBPPPLU-UHFFFAOYSA-N
XLogP3.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221
5-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-3-phenylpyridazine
CID 10383693
2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
CID 175396474
4-[(2,3-difluorophenoxy)methyl]pyridine
CID 141089252
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608
4-quinolin-7-yl-2H-phthalazin-1-one
CID 106519755
2-(4-fluoro-3-phenylmethoxyphenyl)-1-[2-(4-fluoro-3-phenylmethoxyphenyl)naphthalen-1-yl]oxynaphthalene
CID 142781672
2,5-difluoro-4-(pyridin-4-ylmethoxy)aniline
CID 63598643
4-(4-hydroxy-3-sulfanyloxyperoxyphenyl)-2H-phthalazin-1-one
CID 135991549
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-(4-methoxy-3,5-dimethylphenyl)-2H-phthalazin-1-one
CID 83046007

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one (CID 110187327) is 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2ccc(F)c(OCc3ccncc3)c2)c2ccccc12.
What is the InChIKey of 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one?
The InChIKey is YADUQICLBPPPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c21-17-6-5-14(11-18(17)26-12-13-7-9-22-10-8-13)19-15-3-1-2-4-16(15)20(25)24-23-19/h1-11H,12H2,(H,24,25).
What are the key properties of 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one?
4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one has a molecular weight of 347.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(pyridin-4-ylmethoxy)phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 110187327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).