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

C20H19FN2O5 — CID 6233983

IUPACethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C20H19FN2O5/c1-2-27-20(26)15-6-10-17(11-7-15)28-13-19(25)23-22-18(24)12-5-14-3-8-16(21)9-4-14/h3-12H,2,13H2,1H3,(H,22,24)(H,23,25)/b12-5+
InChIKeyFTQPOIYGLRZRQC-LFYBBSHMSA-N
MW386.38 g/mol
LogP2.24
Rot. Bonds7

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

ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 6233983) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID6233983
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Nameethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C20H19FN2O5/c1-2-27-20(26)15-6-10-17(11-7-15)28-13-19(25)23-22-18(24)12-5-14-3-8-16(21)9-4-14/h3-12H,2,13H2,1H3,(H,22,24)(H,23,25)/b12-5+
InChIKeyFTQPOIYGLRZRQC-LFYBBSHMSA-N
XLogP2.24
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.24
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-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17227305
propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927758
3-(4-fluorophenyl)-N'-[2-(4-methoxyphenoxy)acetyl]prop-2-enehydrazide
CID 4294808
ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932704
ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233974
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 9471919
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
(E)-3-(3-chlorophenyl)-N'-[2-(4-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 8880097
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17227225
ethyl 4-[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 54790917
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 6233983) is ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is FTQPOIYGLRZRQC-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-2-27-20(26)15-6-10-17(11-7-15)28-13-19(25)23-22-18(24)12-5-14-3-8-16(21)9-4-14/h3-12H,2,13H2,1H3,(H,22,24)(H,23,25)/b12-5+.
What are the key properties of ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 386.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 6233983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).