1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine

C21H17N3O — CID 3154340

IUPAC1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine
SMILESCc1ccc(-c2nnc(OCc3cccnc3)c3ccccc23)cc1
InChIInChI=1S/C21H17N3O/c1-15-8-10-17(11-9-15)20-18-6-2-3-7-19(18)21(24-23-20)25-14-16-5-4-12-22-13-16/h2-13H,14H2,1H3
InChIKeyNVTXVFVTHCGAGJ-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.58
Rot. Bonds4

About 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine

1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine (PubChem CID 3154340) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine
PubChem CID3154340
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine
SMILESCc1ccc(-c2nnc(OCc3cccnc3)c3ccccc23)cc1
InChIInChI=1S/C21H17N3O/c1-15-8-10-17(11-9-15)20-18-6-2-3-7-19(18)21(24-23-20)25-14-16-5-4-12-22-13-16/h2-13H,14H2,1H3
InChIKeyNVTXVFVTHCGAGJ-UHFFFAOYSA-N
XLogP4.58
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine?
The IUPAC name of 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine (CID 3154340) is 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine?
The canonical SMILES for 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine is Cc1ccc(-c2nnc(OCc3cccnc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine?
The InChIKey is NVTXVFVTHCGAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-15-8-10-17(11-9-15)20-18-6-2-3-7-19(18)21(24-23-20)25-14-16-5-4-12-22-13-16/h2-13H,14H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine?
1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine has a molecular weight of 327.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(pyridin-3-ylmethoxy)phthalazine is sourced from PubChem (CID 3154340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).