4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C28H30FN3O3 — CID 91433981

IUPAC4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCCCCCC=CCc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O
InChIInChI=1S/C28H30FN3O3/c1-2-3-4-5-6-7-8-11-20-18-26(33)32(28(20)35)25-17-19(14-15-23(25)29)16-24-21-12-9-10-13-22(21)27(34)31-30-24/h7-10,12-15,17-18,33,35H,2-6,11,16H2,1H3,(H,31,34)
InChIKeyAGDDKXRKFSNYID-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.92
Rot. Bonds10

About 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 91433981) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID91433981
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCCCCCCC=CCc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O
InChIInChI=1S/C28H30FN3O3/c1-2-3-4-5-6-7-8-11-20-18-26(33)32(28(20)35)25-17-19(14-15-23(25)29)16-24-21-12-9-10-13-22(21)27(34)31-30-24/h7-10,12-15,17-18,33,35H,2-6,11,16H2,1H3,(H,31,34)
InChIKeyAGDDKXRKFSNYID-UHFFFAOYSA-N
XLogP5.92
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 91433981) is 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CCCCCCC=CCc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O.
What is the InChIKey of 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is AGDDKXRKFSNYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-2-3-4-5-6-7-8-11-20-18-26(33)32(28(20)35)25-17-19(14-15-23(25)29)16-24-21-12-9-10-13-22(21)27(34)31-30-24/h7-10,12-15,17-18,33,35H,2-6,11,16H2,1H3,(H,31,34).
What are the key properties of 4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(2,5-dihydroxy-3-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 475.56 g/mol, XLogP of 5.92, 10 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-non-2-enylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 91433981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).