4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one

C28H24N4O2 — CID 101204421

IUPAC4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
SMILESCc1cc(-c2nn(-c3ccc(N)cc3)c(=O)c3ccccc23)cc(C)c1Oc1ccc(N)cc1
InChIInChI=1S/C28H24N4O2/c1-17-15-19(16-18(2)27(17)34-23-13-9-21(30)10-14-23)26-24-5-3-4-6-25(24)28(33)32(31-26)22-11-7-20(29)8-12-22/h3-16H,29-30H2,1-2H3
InChIKeyVPABDMFJTCUIAJ-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.63
Rot. Bonds4

About 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one

4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one (PubChem CID 101204421) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
PubChem CID101204421
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one
SMILESCc1cc(-c2nn(-c3ccc(N)cc3)c(=O)c3ccccc23)cc(C)c1Oc1ccc(N)cc1
InChIInChI=1S/C28H24N4O2/c1-17-15-19(16-18(2)27(17)34-23-13-9-21(30)10-14-23)26-24-5-3-4-6-25(24)28(33)32(31-26)22-11-7-20(29)8-12-22/h3-16H,29-30H2,1-2H3
InChIKeyVPABDMFJTCUIAJ-UHFFFAOYSA-N
XLogP5.63
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
4-[4-[4-[4-(4-carboxyphenoxy)phenyl]phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 100961465
4-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
CID 101171414
3-[[4-[4-[4-(4-aminophenoxy)-3-phenylphenyl]-1-oxophthalazin-2-yl]phenyl]carbamoyl]benzoic acid
CID 101171416
2-(4-chlorophenyl)-4-phenylphthalazin-1-one
CID 110172596
4-[4-[4-(4-cyanophenoxy)phenyl]-1-oxophthalazin-2-yl]benzoic acid
CID 102372524
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
4-(3,4-diethoxyphenyl)-2-phenylphthalazin-1-one
CID 4882337
3-[3-[4-(4-aminophenyl)-1-oxophthalazin-2-yl]-4-methoxyphenyl]-5-methyltriazole-4-carboxylic acid
CID 134597124
4-(4-hydroxy-3,5-dimethylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)phthalazin-1-one
CID 136716578
4-[3-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]phthalazin-1-one
CID 22079228
4-(4-ethoxyphenyl)-2-[4-(4-ethylbenzoyl)phenyl]phthalazin-1-one
CID 58671556

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one?
The IUPAC name of 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one (CID 101204421) is 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one.
What is the SMILES notation for 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one?
The canonical SMILES for 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one is Cc1cc(-c2nn(-c3ccc(N)cc3)c(=O)c3ccccc23)cc(C)c1Oc1ccc(N)cc1.
What is the InChIKey of 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one?
The InChIKey is VPABDMFJTCUIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-17-15-19(16-18(2)27(17)34-23-13-9-21(30)10-14-23)26-24-5-3-4-6-25(24)28(33)32(31-26)22-11-7-20(29)8-12-22/h3-16H,29-30H2,1-2H3.
What are the key properties of 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one?
4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one has a molecular weight of 448.53 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenoxy)-3,5-dimethylphenyl]-2-(4-aminophenyl)phthalazin-1-one is sourced from PubChem (CID 101204421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).