[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate

C27H27N3O6 — CID 17259393

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27N3O6/c1-18-7-6-8-19(2)26(18)36-22-13-11-21(12-14-22)28-23(31)15-16-25(33)35-17-24(32)29-30-27(34)20-9-4-3-5-10-20/h3-14H,15-17H2,1-2H3,(H,28,31)(H,29,32)(H,30,34)
InChIKeyGLZNDYUIOKAAIH-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.82
Rot. Bonds9

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate (PubChem CID 17259393) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
PubChem CID17259393
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H27N3O6/c1-18-7-6-8-19(2)26(18)36-22-13-11-21(12-14-22)28-23(31)15-16-25(33)35-17-24(32)29-30-27(34)20-9-4-3-5-10-20/h3-14H,15-17H2,1-2H3,(H,28,31)(H,29,32)(H,30,34)
InChIKeyGLZNDYUIOKAAIH-UHFFFAOYSA-N
XLogP3.82
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17261912
(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 4656960
propyl 4-[[4-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259572
2-methylpropyl 3-[[4-[2-(2-benzoylhydrazinyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259765
(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate
CID 4305736
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-(2-benzoylhydrazinyl)-5-oxopentanoate
CID 17260653
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523165
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylpentanoate
CID 7848039
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate
CID 55379808
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17257741
[2-(2-methylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067527

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate (CID 17259393) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate is Cc1cccc(C)c1Oc1ccc(NC(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is GLZNDYUIOKAAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-18-7-6-8-19(2)26(18)36-22-13-11-21(12-14-22)28-23(31)15-16-25(33)35-17-24(32)29-30-27(34)20-9-4-3-5-10-20/h3-14H,15-17H2,1-2H3,(H,28,31)(H,29,32)(H,30,34).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 489.53 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17259393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).