[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

C27H20N2O5 — CID 55305662

IUPAC[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCc1c(C(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)oc2ccccc12
InChIInChI=1S/C27H20N2O5/c1-17-19-11-7-8-14-23(19)34-25(17)22(30)16-33-27(32)24-20-12-5-6-13-21(20)26(31)29(28-24)15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3
InChIKeyWTKRHIORKGPNIA-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.54
Rot. Bonds6

About [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 55305662) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID55305662
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCc1c(C(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)oc2ccccc12
InChIInChI=1S/C27H20N2O5/c1-17-19-11-7-8-14-23(19)34-25(17)22(30)16-33-27(32)24-20-12-5-6-13-21(20)26(31)29(28-24)15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3
InChIKeyWTKRHIORKGPNIA-UHFFFAOYSA-N
XLogP4.54
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (CID 55305662) is [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is Cc1c(C(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)oc2ccccc12.
What is the InChIKey of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is WTKRHIORKGPNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-17-19-11-7-8-14-23(19)34-25(17)22(30)16-33-27(32)24-20-12-5-6-13-21(20)26(31)29(28-24)15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3.
What are the key properties of [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55305662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).