ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate

C17H14N2O3 — CID 762086

IUPACethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C17H14N2O3/c1-2-22-17(21)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(20)19-18-15/h3-10H,2H2,1H3,(H,19,20)
InChIKeyRJOUBGFUZVHYNA-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.77
Rot. Bonds3

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

ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate (PubChem CID 762086) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate
PubChem CID762086
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Nameethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C17H14N2O3/c1-2-22-17(21)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(20)19-18-15/h3-10H,2H2,1H3,(H,19,20)
InChIKeyRJOUBGFUZVHYNA-UHFFFAOYSA-N
XLogP2.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-oxo-3H-phthalazin-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

Related Compounds

Oxagrelate
CID 41946
Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 348622
(4-Methylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2429100
phenacyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251556
Methyl 4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 943623
Ethyl 2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanoate
CID 2836660
[2-Methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl acetate
CID 752669
4-(4-Carboxyphenyl)phthalazin-1(2H)-one
CID 686231
Methyl 4-(4-oxo-3,4-dihydrophthalazin-1-yl)benzoate
CID 647707
4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzoic acid
CID 942398
(4-Methoxycarbonylphenyl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2462418
2,6-Dichlorobenzyl 2-(4-hydroxyphthalazin-1-yl)acetate
CID 2466498

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate (CID 762086) is ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate is CCOC(=O)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate?
The InChIKey is RJOUBGFUZVHYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-2-22-17(21)12-9-7-11(8-10-12)15-13-5-3-4-6-14(13)16(20)19-18-15/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate?
ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-3H-phthalazin-1-yl)benzoate is sourced from PubChem (CID 762086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).