ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate

C22H20N4O3 — CID 10407955

IUPACethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H20N4O3/c1-2-29-22(28)17-9-7-16(8-10-17)20-18-5-3-4-6-19(18)21(27)26(24-20)14-13-25-12-11-23-15-25/h3-12,15H,2,13-14H2,1H3
InChIKeyLVEGBCWMXGVFHJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.14
Rot. Bonds6

About ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate

ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate (PubChem CID 10407955) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate
PubChem CID10407955
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Nameethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H20N4O3/c1-2-29-22(28)17-9-7-16(8-10-17)20-18-5-3-4-6-19(18)21(27)26(24-20)14-13-25-12-11-23-15-25/h3-12,15H,2,13-14H2,1H3
InChIKeyLVEGBCWMXGVFHJ-UHFFFAOYSA-N
XLogP3.14
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate (CID 10407955) is ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate is CCOC(=O)c1ccc(-c2nn(CCn3ccnc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate?
The InChIKey is LVEGBCWMXGVFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-2-29-22(28)17-9-7-16(8-10-17)20-18-5-3-4-6-19(18)21(27)26(24-20)14-13-25-12-11-23-15-25/h3-12,15H,2,13-14H2,1H3.
What are the key properties of ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate?
ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate has a molecular weight of 388.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoate is sourced from PubChem (CID 10407955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).