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

C20H17N3O7 — CID 24685959

IUPAC[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C20H17N3O7/c1-29-15-9-5-4-8-14(15)18(26)21-16(24)11-30-17(25)10-23-20(28)13-7-3-2-6-12(13)19(27)22-23/h2-9H,10-11H2,1H3,(H,22,27)(H,21,24,26)
InChIKeyFUUJPGOLPHSXSN-UHFFFAOYSA-N
MW411.37 g/mol
LogP0.20
Rot. Bonds6

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

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 24685959) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID24685959
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C20H17N3O7/c1-29-15-9-5-4-8-14(15)18(26)21-16(24)11-30-17(25)10-23-20(28)13-7-3-2-6-12(13)19(27)22-23/h2-9H,10-11H2,1H3,(H,22,27)(H,21,24,26)
InChIKeyFUUJPGOLPHSXSN-UHFFFAOYSA-N
XLogP0.20
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 24685959) is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is COc1ccccc1C(=O)NC(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is FUUJPGOLPHSXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-29-15-9-5-4-8-14(15)18(26)21-16(24)11-30-17(25)10-23-20(28)13-7-3-2-6-12(13)19(27)22-23/h2-9H,10-11H2,1H3,(H,22,27)(H,21,24,26).
What are the key properties of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 411.37 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 24685959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).