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

C25H32N2O6 — CID 17130058

IUPACpropyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2ccccc2C(C)CC)cc1
InChIInChI=1S/C25H32N2O6/c1-5-15-31-25(30)19-11-13-20(14-12-19)32-16-23(28)26-27-24(29)18(4)33-22-10-8-7-9-21(22)17(3)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyLFSGDPHJGKUXKO-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.76
Rot. Bonds11

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

propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 17130058) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID17130058
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namepropyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2ccccc2C(C)CC)cc1
InChIInChI=1S/C25H32N2O6/c1-5-15-31-25(30)19-11-13-20(14-12-19)32-16-23(28)26-27-24(29)18(4)33-22-10-8-7-9-21(22)17(3)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyLFSGDPHJGKUXKO-UHFFFAOYSA-N
XLogP3.76
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[2-[2-[2-(2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4958742
2-(2-butan-2-ylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]propanehydrazide
CID 17130025
propyl 4-[2-[2-[2-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927797
(2R)-N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-2-(4-ethylphenoxy)propanehydrazide
CID 9237453
N'-[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]-4-propoxybenzohydrazide
CID 8757276
N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-4-propoxybenzohydrazide
CID 8757275
2-(2-butan-2-ylphenoxy)-N'-(2-naphthalen-1-yloxyacetyl)propanehydrazide
CID 17130032
propyl 4-[2-[2-[2-(4-nitrophenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4951438
propyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4961187
2-(2-butan-2-ylphenoxy)-N'-(2-phenylacetyl)propanehydrazide
CID 17129998
propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17189749
N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-4-butoxybenzohydrazide
CID 8714581

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 17130058) is propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NNC(=O)C(C)Oc2ccccc2C(C)CC)cc1.
What is the InChIKey of propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is LFSGDPHJGKUXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-5-15-31-25(30)19-11-13-20(14-12-19)32-16-23(28)26-27-24(29)18(4)33-22-10-8-7-9-21(22)17(3)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate?
propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 456.54 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-[2-(2-butan-2-ylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 17130058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).