methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate

C22H15FN2O3 — CID 155346228

IUPACmethyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C22H15FN2O3/c1-28-22(27)15-6-4-5-14(13-15)20-18-7-2-3-8-19(18)21(26)25(24-20)17-11-9-16(23)10-12-17/h2-13H,1H3
InChIKeyQBHSALDGEYOCDK-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.98
Rot. Bonds3

About methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate

methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate (PubChem CID 155346228) has the molecular formula C22H15FN2O3 and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate
PubChem CID155346228
Molecular FormulaC22H15FN2O3
Molecular Weight374.37 g/mol
Exact Mass374.11
IUPAC Namemethyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C22H15FN2O3/c1-28-22(27)15-6-4-5-14(13-15)20-18-7-2-3-8-19(18)21(26)25(24-20)17-11-9-16(23)10-12-17/h2-13H,1H3
InChIKeyQBHSALDGEYOCDK-UHFFFAOYSA-N
XLogP3.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate (CID 155346228) is methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate is COC(=O)c1cccc(-c2nn(-c3ccc(F)cc3)c(=O)c3ccccc23)c1.
What is the InChIKey of methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate?
The InChIKey is QBHSALDGEYOCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O3/c1-28-22(27)15-6-4-5-14(13-15)20-18-7-2-3-8-19(18)21(26)25(24-20)17-11-9-16(23)10-12-17/h2-13H,1H3.
What are the key properties of methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate?
methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate has a molecular weight of 374.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate is sourced from PubChem (CID 155346228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).