4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one

C26H26N2O3 — CID 42942508

IUPAC4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(CC(O)COCc3ccccc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H26N2O3/c1-18-12-13-19(2)24(14-18)25-22-10-6-7-11-23(22)26(30)28(27-25)15-21(29)17-31-16-20-8-4-3-5-9-20/h3-14,21,29H,15-17H2,1-2H3
InChIKeyAHGLNDMUFDUDKI-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.26
Rot. Bonds7

About 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one

4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one (PubChem CID 42942508) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
PubChem CID42942508
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
SMILESCc1ccc(C)c(-c2nn(CC(O)COCc3ccccc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C26H26N2O3/c1-18-12-13-19(2)24(14-18)25-22-10-6-7-11-23(22)26(30)28(27-25)15-21(29)17-31-16-20-8-4-3-5-9-20/h3-14,21,29H,15-17H2,1-2H3
InChIKeyAHGLNDMUFDUDKI-UHFFFAOYSA-N
XLogP4.26
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one?
The IUPAC name of 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one (CID 42942508) is 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one is Cc1ccc(C)c(-c2nn(CC(O)COCc3ccccc3)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one?
The InChIKey is AHGLNDMUFDUDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-18-12-13-19(2)24(14-18)25-22-10-6-7-11-23(22)26(30)28(27-25)15-21(29)17-31-16-20-8-4-3-5-9-20/h3-14,21,29H,15-17H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one?
4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one has a molecular weight of 414.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one is sourced from PubChem (CID 42942508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).