[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C20H18N2O7 — CID 24686817

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C20H18N2O7/c1-27-12-7-8-15(17(9-12)28-2)16(23)11-29-18(24)10-22-20(26)14-6-4-3-5-13(14)19(25)21-22/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyBUJPNXVKPYMLAG-UHFFFAOYSA-N
MW398.37 g/mol
LogP1.13
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24686817) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24686817
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C20H18N2O7/c1-27-12-7-8-15(17(9-12)28-2)16(23)11-29-18(24)10-22-20(26)14-6-4-3-5-13(14)19(25)21-22/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyBUJPNXVKPYMLAG-UHFFFAOYSA-N
XLogP1.13
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24686817) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is COc1ccc(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is BUJPNXVKPYMLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-27-12-7-8-15(17(9-12)28-2)16(23)11-29-18(24)10-22-20(26)14-6-4-3-5-13(14)19(25)21-22/h3-9H,10-11H2,1-2H3,(H,21,25).
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 398.37 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24686817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).