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

C25H18FN3O3 — CID 90927523

IUPAC4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)cc(-c4ccccc4)c3O)c2)c2ccccc12
InChIInChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13-14,30,32H,12H2,(H,28,31)
InChIKeySXGNMFNPTJQOIT-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.52
Rot. Bonds4

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

4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 90927523) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID90927523
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(-n3c(O)cc(-c4ccccc4)c3O)c2)c2ccccc12
InChIInChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13-14,30,32H,12H2,(H,28,31)
InChIKeySXGNMFNPTJQOIT-UHFFFAOYSA-N
XLogP4.52
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.52
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)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 90927523) is 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)cc(-c4ccccc4)c3O)c2)c2ccccc12.
What is the InChIKey of 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is SXGNMFNPTJQOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13-14,30,32H,12H2,(H,28,31).
What are the key properties of 4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(2,5-dihydroxy-3-phenylpyrrol-1-yl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 427.44 g/mol, XLogP of 4.52, 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)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90927523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).