ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate

C21H22N2O4 — CID 168994437

IUPACethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate
SMILESCCOC(=O)C(CCc1n[nH]c(=O)c2ccccc12)OCc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-2-26-21(25)19(27-14-15-8-4-3-5-9-15)13-12-18-16-10-6-7-11-17(16)20(24)23-22-18/h3-11,19H,2,12-14H2,1H3,(H,23,24)
InChIKeyKBNBSTWMKWSMHE-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.00
Rot. Bonds8

About ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate

ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate (PubChem CID 168994437) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate
PubChem CID168994437
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate
SMILESCCOC(=O)C(CCc1n[nH]c(=O)c2ccccc12)OCc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-2-26-21(25)19(27-14-15-8-4-3-5-9-15)13-12-18-16-10-6-7-11-17(16)20(24)23-22-18/h3-11,19H,2,12-14H2,1H3,(H,23,24)
InChIKeyKBNBSTWMKWSMHE-UHFFFAOYSA-N
XLogP3.00
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-oxo-3H-phthalazin-1-yl)-N-phenylmethoxyacetamide
CID 17472409
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251419
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789831
2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
CID 17394362
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600
ethyl 4-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperazine-1-carboxylate
CID 2678381
ethyl 2-[[2-oxo-2-[(4-oxo-3H-phthalazin-1-yl)methylamino]acetyl]amino]acetate
CID 43996615
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7489324
ethyl 2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]benzoate
CID 7251533
ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate
CID 168994585
2-(3-methylphenoxy)ethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate?
The IUPAC name of ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate (CID 168994437) is ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate.
What is the SMILES notation for ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate?
The canonical SMILES for ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate is CCOC(=O)C(CCc1n[nH]c(=O)c2ccccc12)OCc1ccccc1.
What is the InChIKey of ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate?
The InChIKey is KBNBSTWMKWSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-26-21(25)19(27-14-15-8-4-3-5-9-15)13-12-18-16-10-6-7-11-17(16)20(24)23-22-18/h3-11,19H,2,12-14H2,1H3,(H,23,24).
What are the key properties of ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate?
ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate has a molecular weight of 366.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-3H-phthalazin-1-yl)-2-phenylmethoxybutanoate is sourced from PubChem (CID 168994437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).