[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C26H22N4O6 — CID 55398318

IUPAC[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H22N4O6/c1-16(31)27-17-12-13-22(35-2)21(14-17)28-23(32)15-36-26(34)24-19-10-6-7-11-20(19)25(33)30(29-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyHIDQPXCAXDBXHU-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.15
Rot. Bonds7

About [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 55398318) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID55398318
Molecular FormulaC26H22N4O6
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H22N4O6/c1-16(31)27-17-12-13-22(35-2)21(14-17)28-23(32)15-36-26(34)24-19-10-6-7-11-20(19)25(33)30(29-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyHIDQPXCAXDBXHU-UHFFFAOYSA-N
XLogP3.15
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42964720
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 55397543
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 35309859

Frequently Asked Questions

What is the IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 55398318) is [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is HIDQPXCAXDBXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-16(31)27-17-12-13-22(35-2)21(14-17)28-23(32)15-36-26(34)24-19-10-6-7-11-20(19)25(33)30(29-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 486.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 55398318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).