1-(4-tert-butylphenyl)-4-chlorophthalazine

C18H17ClN2 — CID 28901977

IUPAC1-(4-tert-butylphenyl)-4-chlorophthalazine
SMILESCC(C)(C)c1ccc(-c2nnc(Cl)c3ccccc23)cc1
InChIInChI=1S/C18H17ClN2/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(19)21-20-16/h4-11H,1-3H3
InChIKeyFZWMBMUXDWWCHB-UHFFFAOYSA-N
MW296.80 g/mol
LogP5.25
Rot. Bonds1

About 1-(4-tert-butylphenyl)-4-chlorophthalazine

1-(4-tert-butylphenyl)-4-chlorophthalazine (PubChem CID 28901977) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-chlorophthalazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-chlorophthalazine
PubChem CID28901977
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name1-(4-tert-butylphenyl)-4-chlorophthalazine
SMILESCC(C)(C)c1ccc(-c2nnc(Cl)c3ccccc23)cc1
InChIInChI=1S/C18H17ClN2/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(19)21-20-16/h4-11H,1-3H3
InChIKeyFZWMBMUXDWWCHB-UHFFFAOYSA-N
XLogP5.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.80
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-chlorophthalazine?
The IUPAC name of 1-(4-tert-butylphenyl)-4-chlorophthalazine (CID 28901977) is 1-(4-tert-butylphenyl)-4-chlorophthalazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-chlorophthalazine?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-chlorophthalazine is CC(C)(C)c1ccc(-c2nnc(Cl)c3ccccc23)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-chlorophthalazine?
The InChIKey is FZWMBMUXDWWCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-18(2,3)13-10-8-12(9-11-13)16-14-6-4-5-7-15(14)17(19)21-20-16/h4-11H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-chlorophthalazine?
1-(4-tert-butylphenyl)-4-chlorophthalazine has a molecular weight of 296.80 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-chlorophthalazine is sourced from PubChem (CID 28901977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).