4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one

C25H24FN3O3 — CID 90879100

IUPAC4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCCCC=CCc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O
InChIInChI=1S/C25H24FN3O3/c1-2-3-4-5-8-17-15-23(30)29(25(17)32)22-14-16(11-12-20(22)26)13-21-18-9-6-7-10-19(18)24(31)28-27-21/h4-7,9-12,14-15,30,32H,2-3,8,13H2,1H3,(H,28,31)
InChIKeyMRRCTZAZUPKHDH-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.75
Rot. Bonds7

About 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 90879100) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID90879100
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCCCC=CCc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O
InChIInChI=1S/C25H24FN3O3/c1-2-3-4-5-8-17-15-23(30)29(25(17)32)22-14-16(11-12-20(22)26)13-21-18-9-6-7-10-19(18)24(31)28-27-21/h4-7,9-12,14-15,30,32H,2-3,8,13H2,1H3,(H,28,31)
InChIKeyMRRCTZAZUPKHDH-UHFFFAOYSA-N
XLogP4.75
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one (CID 90879100) is 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one is CCCC=CCc1cc(O)n(-c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)c1O.
What is the InChIKey of 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is MRRCTZAZUPKHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-2-3-4-5-8-17-15-23(30)29(25(17)32)22-14-16(11-12-20(22)26)13-21-18-9-6-7-10-19(18)24(31)28-27-21/h4-7,9-12,14-15,30,32H,2-3,8,13H2,1H3,(H,28,31).
What are the key properties of 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 433.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(3-hex-2-enyl-2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90879100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).