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

C24H27FN2O6 — CID 42966217

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H27FN2O6/c1-2-3-6-15-32-18-11-9-17(10-12-18)21(28)13-14-23(30)33-16-22(29)26-27-24(31)19-7-4-5-8-20(19)25/h4-5,7-12H,2-3,6,13-16H2,1H3,(H,26,29)(H,27,31)
InChIKeyTWVDGEZOEMHSIF-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.36
Rot. Bonds12

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

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 42966217) has the molecular formula C24H27FN2O6 and a molecular weight of 458.49 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID42966217
Molecular FormulaC24H27FN2O6
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H27FN2O6/c1-2-3-6-15-32-18-11-9-17(10-12-18)21(28)13-14-23(30)33-16-22(29)26-27-24(31)19-7-4-5-8-20(19)25/h4-5,7-12H,2-3,6,13-16H2,1H3,(H,26,29)(H,27,31)
InChIKeyTWVDGEZOEMHSIF-UHFFFAOYSA-N
XLogP3.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N'-(4-pentoxybenzoyl)benzohydrazide
CID 9402566
(2-benzamido-2-oxoethyl) 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 7222142
2-fluoro-N-[2-[2-(4-hexoxybenzoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 24540215
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16958483
4-hexoxy-N'-(4-oxo-4-phenylbutanoyl)benzohydrazide
CID 46423810
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
[2-(2-fluorophenyl)-2-oxoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885788
2-methyl-N'-[4-oxo-4-(4-propoxyphenyl)butanoyl]benzohydrazide
CID 9220935
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42984941
4-pentoxy-N'-(2-phenoxyacetyl)benzohydrazide
CID 4935241

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 42966217) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCC(=O)NNC(=O)c2ccccc2F)cc1.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is TWVDGEZOEMHSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O6/c1-2-3-6-15-32-18-11-9-17(10-12-18)21(28)13-14-23(30)33-16-22(29)26-27-24(31)19-7-4-5-8-20(19)25/h4-5,7-12H,2-3,6,13-16H2,1H3,(H,26,29)(H,27,31).
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 458.49 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 42966217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).