propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate

C21H23N3O8 — CID 4951438

IUPACpropyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H23N3O8/c1-3-12-30-21(27)15-4-8-17(9-5-15)31-13-19(25)22-23-20(26)14(2)32-18-10-6-16(7-11-18)24(28)29/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyQOGNFANZWCIJQF-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.16
Rot. Bonds10

About propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate

propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4951438) has the molecular formula C21H23N3O8 and a molecular weight of 445.43 g/mol. Its IUPAC name is propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4951438
Molecular FormulaC21H23N3O8
Molecular Weight445.43 g/mol
Exact Mass445.15
IUPAC Namepropyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H23N3O8/c1-3-12-30-21(27)15-4-8-17(9-5-15)31-13-19(25)22-23-20(26)14(2)32-18-10-6-16(7-11-18)24(28)29/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyQOGNFANZWCIJQF-UHFFFAOYSA-N
XLogP2.16
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235
(2S)-N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)propanehydrazide
CID 9240937
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
N'-[2-(4-bromophenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951401
propyl 4-[2-[2-[2-(2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4958742
propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4961187
propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17130058
N'-(3-ethoxypropanoyl)-2-(4-nitrophenoxy)propanehydrazide
CID 17357947
propyl 4-[2-[2-(4-butan-2-yloxybenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 17141452
(2R)-2-(4-ethylphenoxy)-N'-[2-(4-ethylphenoxy)acetyl]propanehydrazide
CID 9238118
butyl 4-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7984416
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4951438) is propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is QOGNFANZWCIJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O8/c1-3-12-30-21(27)15-4-8-17(9-5-15)31-13-19(25)22-23-20(26)14(2)32-18-10-6-16(7-11-18)24(28)29/h4-11,14H,3,12-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 445.43 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4951438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).