[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate

C19H19N3O7 — CID 7185862

IUPAC[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O7/c23-17(20-21-19(25)14-8-10-15(11-9-14)22(26)27)13-29-18(24)7-4-12-28-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13H2,(H,20,23)(H,21,25)
InChIKeyHRQZAWOLWYDDFV-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.76
Rot. Bonds9

About [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate

[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 7185862) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate
PubChem CID7185862
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O7/c23-17(20-21-19(25)14-8-10-15(11-9-14)22(26)27)13-29-18(24)7-4-12-28-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13H2,(H,20,23)(H,21,25)
InChIKeyHRQZAWOLWYDDFV-UHFFFAOYSA-N
XLogP1.76
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate (CID 7185862) is [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate is O=C(COC(=O)CCCOc1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is HRQZAWOLWYDDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c23-17(20-21-19(25)14-8-10-15(11-9-14)22(26)27)13-29-18(24)7-4-12-28-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13H2,(H,20,23)(H,21,25).
What are the key properties of [2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate?
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 401.38 g/mol, XLogP of 1.76, 9 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] 4-phenoxybutanoate is sourced from PubChem (CID 7185862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).