2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one

C17H15FN2O3 — CID 47556664

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one
SMILESCOc1ccc(C(O)Cn2ncc3ccccc3c2=O)cc1F
InChIInChI=1S/C17H15FN2O3/c1-23-16-7-6-11(8-14(16)18)15(21)10-20-17(22)13-5-3-2-4-12(13)9-19-20/h2-9,15,21H,10H2,1H3
InChIKeyVONMKCIRZIJFEB-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.28
Rot. Bonds4

About 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one

2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one (PubChem CID 47556664) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one
PubChem CID47556664
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one
SMILESCOc1ccc(C(O)Cn2ncc3ccccc3c2=O)cc1F
InChIInChI=1S/C17H15FN2O3/c1-23-16-7-6-11(8-14(16)18)15(21)10-20-17(22)13-5-3-2-4-12(13)9-19-20/h2-9,15,21H,10H2,1H3
InChIKeyVONMKCIRZIJFEB-UHFFFAOYSA-N
XLogP2.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one (CID 47556664) is 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one is COc1ccc(C(O)Cn2ncc3ccccc3c2=O)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one?
The InChIKey is VONMKCIRZIJFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-23-16-7-6-11(8-14(16)18)15(21)10-20-17(22)13-5-3-2-4-12(13)9-19-20/h2-9,15,21H,10H2,1H3.
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one?
2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one has a molecular weight of 314.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one is sourced from PubChem (CID 47556664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).