[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

C24H27N3O8 — CID 16958483

IUPAC[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H27N3O8/c1-2-3-4-14-34-20-10-8-17(9-11-20)21(28)12-13-23(30)35-16-22(29)25-26-24(31)18-6-5-7-19(15-18)27(32)33/h5-11,15H,2-4,12-14,16H2,1H3,(H,25,29)(H,26,31)
InChIKeyUJZHBEKDVWTSKF-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.13
Rot. Bonds13

About [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate

[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 16958483) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID16958483
Molecular FormulaC24H27N3O8
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H27N3O8/c1-2-3-4-14-34-20-10-8-17(9-11-20)21(28)12-13-23(30)35-16-22(29)25-26-24(31)18-6-5-7-19(15-18)27(32)33/h5-11,15H,2-4,12-14,16H2,1H3,(H,25,29)(H,26,31)
InChIKeyUJZHBEKDVWTSKF-UHFFFAOYSA-N
XLogP3.13
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16796691
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 2287436
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42966217
(2-benzamido-2-oxoethyl) 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 7222142
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
3-nitro-N'-tetradecanoylbenzohydrazide
CID 54791907
N'-[3-(4-methylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9333305
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
4-hexoxy-N'-(4-oxo-4-phenylbutanoyl)benzohydrazide
CID 46423810
2-hexoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4942335

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 16958483) is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is UJZHBEKDVWTSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O8/c1-2-3-4-14-34-20-10-8-17(9-11-20)21(28)12-13-23(30)35-16-22(29)25-26-24(31)18-6-5-7-19(15-18)27(32)33/h5-11,15H,2-4,12-14,16H2,1H3,(H,25,29)(H,26,31).
What are the key properties of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 485.49 g/mol, XLogP of 3.13, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 16958483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).