propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate

C21H21FN2O5 — CID 4927758

IUPACpropyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN2O5/c1-2-13-28-21(27)16-6-10-18(11-7-16)29-14-20(26)24-23-19(25)12-5-15-3-8-17(22)9-4-15/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyCTTYNKRTWRCEFZ-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.63
Rot. Bonds8

About propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate

propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4927758) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4927758
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Namepropyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN2O5/c1-2-13-28-21(27)16-6-10-18(11-7-16)29-14-20(26)24-23-19(25)12-5-15-3-8-17(22)9-4-15/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyCTTYNKRTWRCEFZ-UHFFFAOYSA-N
XLogP2.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233983
ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17227305
3-(4-fluorophenyl)-N'-[2-(4-methoxyphenoxy)acetyl]prop-2-enehydrazide
CID 4294808
propyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233056
ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932704
propyl 4-[2-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927665
butyl 4-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7767166
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 9471919
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate
CID 4928350
(E)-3-(3-chlorophenyl)-N'-[2-(4-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 8880097

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 4927758) is propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NNC(=O)C=Cc2ccc(F)cc2)cc1.
What is the InChIKey of propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is CTTYNKRTWRCEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-2-13-28-21(27)16-6-10-18(11-7-16)29-14-20(26)24-23-19(25)12-5-15-3-8-17(22)9-4-15/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 400.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4927758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).