(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide

C20H20Br2N2O4 — CID 17227271

IUPAC(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1
InChIInChI=1S/C20H20Br2N2O4/c1-3-27-16-7-4-14(5-8-16)6-9-18(25)23-24-19(26)12-28-20-13(2)10-15(21)11-17(20)22/h4-11H,3,12H2,1-2H3,(H,23,25)(H,24,26)/b9-6+
InChIKeyGNCWQMCBQPYFBA-RMKNXTFCSA-N
MW512.20 g/mol
LogP4.16
Rot. Bonds7

About (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide

(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide (PubChem CID 17227271) has the molecular formula C20H20Br2N2O4 and a molecular weight of 512.20 g/mol. Its IUPAC name is (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide
PubChem CID17227271
Molecular FormulaC20H20Br2N2O4
Molecular Weight512.20 g/mol
Exact Mass509.98
IUPAC Name(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide
SMILESCCOc1ccc(/C=C/C(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1
InChIInChI=1S/C20H20Br2N2O4/c1-3-27-16-7-4-14(5-8-16)6-9-18(25)23-24-19(26)12-28-20-13(2)10-15(21)11-17(20)22/h4-11H,3,12H2,1-2H3,(H,23,25)(H,24,26)/b9-6+
InChIKeyGNCWQMCBQPYFBA-RMKNXTFCSA-N
XLogP4.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.20
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121077
(E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide
CID 6133360
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 4505545
ethyl 4-[2-[2-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17227305
(E)-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121079
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 9471919
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]tetradecanehydrazide
CID 54792259
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3501549
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17227225
ethyl 4-[2-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932710
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-3-phenylprop-2-enehydrazide
CID 3253187

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide?
The IUPAC name of (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide (CID 17227271) is (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide.
What is the SMILES notation for (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide?
The canonical SMILES for (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide is CCOc1ccc(/C=C/C(=O)NNC(=O)COc2c(C)cc(Br)cc2Br)cc1.
What is the InChIKey of (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide?
The InChIKey is GNCWQMCBQPYFBA-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20Br2N2O4/c1-3-27-16-7-4-14(5-8-16)6-9-18(25)23-24-19(26)12-28-20-13(2)10-15(21)11-17(20)22/h4-11H,3,12H2,1-2H3,(H,23,25)(H,24,26)/b9-6+.
What are the key properties of (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide?
(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide has a molecular weight of 512.20 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide is sourced from PubChem (CID 17227271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).