N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide

C20H23N3O5 — CID 8573555

IUPACN'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-13(28-17-10-8-15(9-11-17)20(2,3)4)18(24)21-22-19(25)14-6-5-7-16(12-14)23(26)27/h5-13H,1-4H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyCKRIEKOUQOENSZ-ZDUSSCGKSA-N
MW385.42 g/mol
LogP3.12
Rot. Bonds5

About N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide

N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide (PubChem CID 8573555) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide
PubChem CID8573555
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC NameN'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O5/c1-13(28-17-10-8-15(9-11-17)20(2,3)4)18(24)21-22-19(25)14-6-5-7-16(12-14)23(26)27/h5-13H,1-4H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyCKRIEKOUQOENSZ-ZDUSSCGKSA-N
XLogP3.12
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-[(2R)-2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 8864494
N'-[2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 4951406
N'-[(2R)-2-(2,6-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9297964
N'-[2-(2-chlorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4932285
N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4945052
N'-[2-(4-nitrophenoxy)propanoyl]-4-phenylbenzohydrazide
CID 4951357
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
CID 4950238
N'-[2-(4-tert-butylphenoxy)propanoyl]-4-chlorobenzohydrazide
CID 17046478
4-tert-butyl-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944277
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16796691
2-(4-tert-butylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 17046256

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide (CID 8573555) is N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide is C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide?
The InChIKey is CKRIEKOUQOENSZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13(28-17-10-8-15(9-11-17)20(2,3)4)18(24)21-22-19(25)14-6-5-7-16(12-14)23(26)27/h5-13H,1-4H3,(H,21,24)(H,22,25)/t13-/m0/s1.
What are the key properties of N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide?
N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide has a molecular weight of 385.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 8573555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).