3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate

C20H21N3O6 — CID 4934433

IUPAC3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c24-18(21-22-20(26)16-10-4-5-11-17(16)23(27)28)12-13-19(25)29-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,21,24)(H,22,26)
InChIKeyAYRKSWNQBFWXGZ-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.31
Rot. Bonds9

About 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate

3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate (PubChem CID 4934433) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate
PubChem CID4934433
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c24-18(21-22-20(26)16-10-4-5-11-17(16)23(27)28)12-13-19(25)29-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,21,24)(H,22,26)
InChIKeyAYRKSWNQBFWXGZ-UHFFFAOYSA-N
XLogP2.31
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-benzyl-4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3284801
5-[2-(2-nitrobenzoyl)hydrazinyl]-5-oxopentanoic acid
CID 4949721
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934944
bis(3-phenylpropyl) hexanedioate
CID 59854363
3-phenylpropyl 4-[2-(ethylcarbamoyl)anilino]-4-oxobutanoate
CID 4949518
bis(3-phenylpropyl) decanedioate
CID 91710064
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
3-phenylpropyl 4-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-4-oxobutanoate
CID 4934472
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
[(2-nitrobenzoyl)amino]urea
CID 61061190

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate (CID 4934433) is 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate?
The InChIKey is AYRKSWNQBFWXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-18(21-22-20(26)16-10-4-5-11-17(16)23(27)28)12-13-19(25)29-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,21,24)(H,22,26).
What are the key properties of 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate?
3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate has a molecular weight of 399.40 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 4934433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).