(E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide

C21H23BrN2O5 — CID 6168892

IUPAC(E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(OC)c(OC)c2)c(Br)c1
InChIInChI=1S/C21H23BrN2O5/c1-4-14-5-8-17(16(22)11-14)29-13-21(26)24-23-20(25)10-7-15-6-9-18(27-2)19(12-15)28-3/h5-12H,4,13H2,1-3H3,(H,23,25)(H,24,26)/b10-7+
InChIKeyUJYZVEVBIQQLNF-JXMROGBWSA-N
MW463.33 g/mol
LogP3.27
Rot. Bonds8

About (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide

(E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide (PubChem CID 6168892) has the molecular formula C21H23BrN2O5 and a molecular weight of 463.33 g/mol. Its IUPAC name is (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
PubChem CID6168892
Molecular FormulaC21H23BrN2O5
Molecular Weight463.33 g/mol
Exact Mass462.08
IUPAC Name(E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
SMILESCCc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(OC)c(OC)c2)c(Br)c1
InChIInChI=1S/C21H23BrN2O5/c1-4-14-5-8-17(16(22)11-14)29-13-21(26)24-23-20(25)10-7-15-6-9-18(27-2)19(12-15)28-3/h5-12H,4,13H2,1-3H3,(H,23,25)(H,24,26)/b10-7+
InChIKeyUJYZVEVBIQQLNF-JXMROGBWSA-N
XLogP3.27
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 53.27
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

N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3363683
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 4629485
ethyl 4-[2-[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932704
(E)-N'-[2-(4-butan-2-ylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6231656
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
2-(2-bromo-4-ethylphenoxy)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28577029
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 4922426
2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 965908
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-chlorobenzohydrazide
CID 4629077
2-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135588989
1-N',4-N'-bis[2-(2-bromo-4-ethylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927256
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-(2-bromo-4-ethylphenoxy)acetohydrazide
CID 3343767

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide (CID 6168892) is (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide is CCc1ccc(OCC(=O)NNC(=O)/C=C/c2ccc(OC)c(OC)c2)c(Br)c1.
What is the InChIKey of (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide?
The InChIKey is UJYZVEVBIQQLNF-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23BrN2O5/c1-4-14-5-8-17(16(22)11-14)29-13-21(26)24-23-20(25)10-7-15-6-9-18(27-2)19(12-15)28-3/h5-12H,4,13H2,1-3H3,(H,23,25)(H,24,26)/b10-7+.
What are the key properties of (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide?
(E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide has a molecular weight of 463.33 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide is sourced from PubChem (CID 6168892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).