4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one

C25H19N3O3 — CID 91505684

IUPAC4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2cccc(-n3c(O)cc(-c4ccccc4)c3O)c2)c2ccccc12
InChIInChI=1S/C25H19N3O3/c29-23-15-21(17-8-2-1-3-9-17)25(31)28(23)18-10-6-7-16(13-18)14-22-19-11-4-5-12-20(19)24(30)27-26-22/h1-13,15,29,31H,14H2,(H,27,30)
InChIKeyPNXZIHGBQQPOAI-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.38
Rot. Bonds4

About 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one

4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 91505684) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID91505684
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2cccc(-n3c(O)cc(-c4ccccc4)c3O)c2)c2ccccc12
InChIInChI=1S/C25H19N3O3/c29-23-15-21(17-8-2-1-3-9-17)25(31)28(23)18-10-6-7-16(13-18)14-22-19-11-4-5-12-20(19)24(30)27-26-22/h1-13,15,29,31H,14H2,(H,27,30)
InChIKeyPNXZIHGBQQPOAI-UHFFFAOYSA-N
XLogP4.38
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one (CID 91505684) is 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2cccc(-n3c(O)cc(-c4ccccc4)c3O)c2)c2ccccc12.
What is the InChIKey of 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is PNXZIHGBQQPOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-23-15-21(17-8-2-1-3-9-17)25(31)28(23)18-10-6-7-16(13-18)14-22-19-11-4-5-12-20(19)24(30)27-26-22/h1-13,15,29,31H,14H2,(H,27,30).
What are the key properties of 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 409.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 91505684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).