methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate

C19H16N2O5 — CID 2417383

IUPACmethyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O5/c1-25-19(24)13-8-6-12(7-9-13)11-26-17(22)10-16-14-4-2-3-5-15(14)18(23)21-20-16/h2-9H,10-11H2,1H3,(H,21,23)
InChIKeyQQBFPHLDHBSSHJ-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.00
Rot. Bonds5

About methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate

methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate (PubChem CID 2417383) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate
PubChem CID2417383
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H16N2O5/c1-25-19(24)13-8-6-12(7-9-13)11-26-17(22)10-16-14-4-2-3-5-15(14)18(23)21-20-16/h2-9H,10-11H2,1H3,(H,21,23)
InChIKeyQQBFPHLDHBSSHJ-UHFFFAOYSA-N
XLogP2.00
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate (CID 2417383) is methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate?
The InChIKey is QQBFPHLDHBSSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-25-19(24)13-8-6-12(7-9-13)11-26-17(22)10-16-14-4-2-3-5-15(14)18(23)21-20-16/h2-9H,10-11H2,1H3,(H,21,23).
What are the key properties of methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate?
methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate has a molecular weight of 352.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxymethyl]benzoate is sourced from PubChem (CID 2417383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).