[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

C22H25N3O7 — CID 16796691

IUPAC[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25N3O7/c1-22(2,3)16-7-9-18(10-8-16)31-12-11-20(27)32-14-19(26)23-24-21(28)15-5-4-6-17(13-15)25(29)30/h4-10,13H,11-12,14H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyMKAYLWFGKDYIPO-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.67
Rot. Bonds8

About [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 16796691) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID16796691
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H25N3O7/c1-22(2,3)16-7-9-18(10-8-16)31-12-11-20(27)32-14-19(26)23-24-21(28)15-5-4-6-17(13-15)25(29)30/h4-10,13H,11-12,14H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyMKAYLWFGKDYIPO-UHFFFAOYSA-N
XLogP2.67
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16958483
N'-[3-(4-methylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9333305
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139373
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 40621307
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
N'-[3-(4-tert-butylphenoxy)propanoyl]benzohydrazide
CID 9168927
N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 8573555
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16525026
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
N'-(3-ethoxypropanoyl)-3-nitrobenzohydrazide
CID 17357857
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 16796691) is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is MKAYLWFGKDYIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-22(2,3)16-7-9-18(10-8-16)31-12-11-20(27)32-14-19(26)23-24-21(28)15-5-4-6-17(13-15)25(29)30/h4-10,13H,11-12,14H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 443.46 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 16796691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).