methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate

C25H21N3O5 — CID 4561526

IUPACmethyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H21N3O5/c1-32-23(30)16-33-19-13-11-18(12-14-19)26-22(29)15-28-25(31)21-10-6-5-9-20(21)24(27-28)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,29)
InChIKeyQCZJRMVBAQAMBX-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.25
Rot. Bonds7

About methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate

methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate (PubChem CID 4561526) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate
PubChem CID4561526
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Namemethyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H21N3O5/c1-32-23(30)16-33-19-13-11-18(12-14-19)26-22(29)15-28-25(31)21-10-6-5-9-20(21)24(27-28)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,29)
InChIKeyQCZJRMVBAQAMBX-UHFFFAOYSA-N
XLogP3.25
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4131581
Ethyl 2-{[1-oxo-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)-1,2-dihydroisoquinolin-5-yl]oxy}propanoate
CID 4329551
N-(4-methoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 758936
Ethyl 2-[(2-{[(4-ethoxyphenyl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
CID 4158022
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9419018
N-(4-methoxyphenyl)-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide
CID 1087197
2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1291720
N-(2,4-dimethylphenyl)-2-[4-(3-methyl-4-oxophthalazin-1-yl)phenoxy]acetamide
CID 1292084
N-[2-methoxy-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 1314910
N-[2-Methoxy-5-(3-methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-phenyl]-2-phenoxy-acetamide
CID 1848601
N-[2-methoxy-5-(3-methyl-4-oxo-1-phthalazinyl)phenyl]-2-(4-methylphenoxy)acetamide
CID 1853048
2-(4-methoxyphenoxy)-N-[5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-2-(morpholin-4-yl)phenyl]acetamide
CID 1853728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate (CID 4561526) is methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)cc1.
What is the InChIKey of methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate?
The InChIKey is QCZJRMVBAQAMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-32-23(30)16-33-19-13-11-18(12-14-19)26-22(29)15-28-25(31)21-10-6-5-9-20(21)24(27-28)17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,29).
What are the key properties of methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate?
methyl 2-[4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate has a molecular weight of 443.46 g/mol, XLogP of 3.25, 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-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]phenoxy]acetate is sourced from PubChem (CID 4561526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).