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

C22H24N2O6 — CID 17227305

IUPACethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H24N2O6/c1-3-28-18-10-5-16(6-11-18)7-14-20(25)23-24-21(26)15-30-19-12-8-17(9-13-19)22(27)29-4-2/h5-14H,3-4,15H2,1-2H3,(H,23,25)(H,24,26)/b14-7+
InChIKeyZYROVMYHEXGXNV-VGOFMYFVSA-N
MW412.44 g/mol
LogP2.50
Rot. Bonds9

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

ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 17227305) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID17227305
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nameethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H24N2O6/c1-3-28-18-10-5-16(6-11-18)7-14-20(25)23-24-21(26)15-30-19-12-8-17(9-13-19)22(27)29-4-2/h5-14H,3-4,15H2,1-2H3,(H,23,25)(H,24,26)/b14-7+
InChIKeyZYROVMYHEXGXNV-VGOFMYFVSA-N
XLogP2.50
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932704
propyl 4-[2-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927758
methyl 4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]carbamoyl]benzoate
CID 21406094
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
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17227225
(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide
CID 17227271
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
3-(4-fluorophenyl)-N'-[2-(4-methoxyphenoxy)acetyl]prop-2-enehydrazide
CID 4294808
ethyl 2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]pyridine-4-carboxylate
CID 108755527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate (CID 17227305) is ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is ZYROVMYHEXGXNV-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-28-18-10-5-16(6-11-18)7-14-20(25)23-24-21(26)15-30-19-12-8-17(9-13-19)22(27)29-4-2/h5-14H,3-4,15H2,1-2H3,(H,23,25)(H,24,26)/b14-7+.
What are the key properties of ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 412.44 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 17227305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).