2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

C23H23FN2O2 — CID 123195273

IUPAC2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESC=CC(=C)c1cccc(-n2ncc3cc(C(C)(C)C)cc(F)c3c2=O)c1CO
InChIInChI=1S/C23H23FN2O2/c1-6-14(2)17-8-7-9-20(18(17)13-27)26-22(28)21-15(12-25-26)10-16(11-19(21)24)23(3,4)5/h6-12,27H,1-2,13H2,3-5H3
InChIKeyBLXQBMPPCJOLED-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.51
Rot. Bonds4

About 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 123195273) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID123195273
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESC=CC(=C)c1cccc(-n2ncc3cc(C(C)(C)C)cc(F)c3c2=O)c1CO
InChIInChI=1S/C23H23FN2O2/c1-6-14(2)17-8-7-9-20(18(17)13-27)26-22(28)21-15(12-25-26)10-16(11-19(21)24)23(3,4)5/h6-12,27H,1-2,13H2,3-5H3
InChIKeyBLXQBMPPCJOLED-UHFFFAOYSA-N
XLogP4.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The IUPAC name of 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 123195273) is 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.
What is the SMILES notation for 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The canonical SMILES for 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is C=CC(=C)c1cccc(-n2ncc3cc(C(C)(C)C)cc(F)c3c2=O)c1CO.
What is the InChIKey of 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is BLXQBMPPCJOLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-6-14(2)17-8-7-9-20(18(17)13-27)26-22(28)21-15(12-25-26)10-16(11-19(21)24)23(3,4)5/h6-12,27H,1-2,13H2,3-5H3.
What are the key properties of 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 378.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 123195273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).