[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate

C20H21N3O7 — CID 7903726

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccccc1OCC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O7/c1-13(2)16-5-3-4-6-17(16)29-12-19(25)30-11-18(24)21-22-20(26)14-7-9-15(10-8-14)23(27)28/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyMNKQNTFSLPPQMP-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.10
Rot. Bonds8

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate (PubChem CID 7903726) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
PubChem CID7903726
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccccc1OCC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O7/c1-13(2)16-5-3-4-6-17(16)29-12-19(25)30-11-18(24)21-22-20(26)14-7-9-15(10-8-14)23(27)28/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,26)
InChIKeyMNKQNTFSLPPQMP-UHFFFAOYSA-N
XLogP2.10
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.10
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-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842173
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227757
N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 922574
(2-benzamido-2-oxoethyl) 2-(2-propan-2-ylphenoxy)acetate
CID 7903758
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844494
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903860
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 9314835
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
(2-cyanophenyl)methyl 2-(2-propan-2-ylphenoxy)acetate
CID 18283031
3-hydroxy-N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4879587
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate (CID 7903726) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate is CC(C)c1ccccc1OCC(=O)OCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is MNKQNTFSLPPQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-13(2)16-5-3-4-6-17(16)29-12-19(25)30-11-18(24)21-22-20(26)14-7-9-15(10-8-14)23(27)28/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,26).
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 415.40 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 7903726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).