2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide

C22H24N4O5 — CID 2090310

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C22H24N4O5/c1-13(2)15-9-8-14(3)10-18(15)31-12-20(28)24-23-19(27)11-26-22(30)17-7-5-4-6-16(17)21(29)25-26/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyRUOARTWWHFDHRE-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.35
Rot. Bonds6

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide (PubChem CID 2090310) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
PubChem CID2090310
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
SMILESCc1ccc(C(C)C)c(OCC(=O)NNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1
InChIInChI=1S/C22H24N4O5/c1-13(2)15-9-8-14(3)10-18(15)31-12-20(28)24-23-19(27)11-26-22(30)17-7-5-4-6-16(17)21(29)25-26/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)
InChIKeyRUOARTWWHFDHRE-UHFFFAOYSA-N
XLogP1.35
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide (CID 2090310) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide is Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c1.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide?
The InChIKey is RUOARTWWHFDHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-13(2)15-9-8-14(3)10-18(15)31-12-20(28)24-23-19(27)11-26-22(30)17-7-5-4-6-16(17)21(29)25-26/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide has a molecular weight of 424.46 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide is sourced from PubChem (CID 2090310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).