methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate

C26H23N3O5 — CID 1259090

IUPACmethyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H23N3O5/c1-17-7-9-18(10-8-17)25-21-5-3-4-6-22(21)26(32)29(28-25)15-23(30)27-19-11-13-20(14-12-19)34-16-24(31)33-2/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyIUBNQOKOAOZDSM-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.56
Rot. Bonds7

About methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate

methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate (PubChem CID 1259090) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate
PubChem CID1259090
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Namemethyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H23N3O5/c1-17-7-9-18(10-8-17)25-21-5-3-4-6-22(21)26(32)29(28-25)15-23(30)27-19-11-13-20(14-12-19)34-16-24(31)33-2/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyIUBNQOKOAOZDSM-UHFFFAOYSA-N
XLogP3.56
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate (CID 1259090) is methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate?
The InChIKey is IUBNQOKOAOZDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-17-7-9-18(10-8-17)25-21-5-3-4-6-22(21)26(32)29(28-25)15-23(30)27-19-11-13-20(14-12-19)34-16-24(31)33-2/h3-14H,15-16H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate?
methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate has a molecular weight of 457.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetyl]amino]phenoxy]acetate is sourced from PubChem (CID 1259090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).