1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine

C20H14ClN3O — CID 6326414

IUPAC1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine
SMILESClc1ccc(Oc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H14ClN3O/c21-15-5-7-16(8-6-15)25-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-22-12-10-14/h1-12H,13H2
InChIKeyCCVDZJHZVAQGSW-UHFFFAOYSA-N
MW347.81 g/mol
LogP5.06
Rot. Bonds4

About 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine

1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine (PubChem CID 6326414) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine
PubChem CID6326414
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine
SMILESClc1ccc(Oc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C20H14ClN3O/c21-15-5-7-16(8-6-15)25-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-22-12-10-14/h1-12H,13H2
InChIKeyCCVDZJHZVAQGSW-UHFFFAOYSA-N
XLogP5.06
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine?
The IUPAC name of 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine (CID 6326414) is 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine?
The canonical SMILES for 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine is Clc1ccc(Oc2nnc(Cc3ccncc3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine?
The InChIKey is CCVDZJHZVAQGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-15-5-7-16(8-6-15)25-20-18-4-2-1-3-17(18)19(23-24-20)13-14-9-11-22-12-10-14/h1-12H,13H2.
What are the key properties of 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine?
1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine has a molecular weight of 347.81 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-(pyridin-4-ylmethyl)phthalazine is sourced from PubChem (CID 6326414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).