ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C19H19BrN2O6 — CID 126217235

IUPACethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)ccc1OC
InChIInChI=1S/C19H19BrN2O6/c1-3-27-18(24)11-28-17-8-12(4-7-16(17)26-2)10-21-22-19(25)14-9-13(20)5-6-15(14)23/h4-10,23H,3,11H2,1-2H3,(H,22,25)/b21-10-
InChIKeyMHTSFMNAMIXOFA-FBHDLOMBSA-N
MW451.27 g/mol
LogP2.87
Rot. Bonds8

About ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 126217235) has the molecular formula C19H19BrN2O6 and a molecular weight of 451.27 g/mol. Its IUPAC name is ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID126217235
Molecular FormulaC19H19BrN2O6
Molecular Weight451.27 g/mol
Exact Mass450.04
IUPAC Nameethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)ccc1OC
InChIInChI=1S/C19H19BrN2O6/c1-3-27-18(24)11-28-17-8-12(4-7-16(17)26-2)10-21-22-19(25)14-9-13(20)5-6-15(14)23/h4-10,23H,3,11H2,1-2H3,(H,22,25)/b21-10-
InChIKeyMHTSFMNAMIXOFA-FBHDLOMBSA-N
XLogP2.87
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
5-bromo-N-[(Z)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 126070863
5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126072144
methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 21370780
5-bromo-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 3656361
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
5-bromo-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 126018317
ethyl 2-[5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126208707
5-bromo-N-[(3,4-dimethoxyphenyl)methylideneamino]-2-prop-2-enoxybenzamide
CID 4177540
ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4690505
2-(4-bromo-2-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3422620
5-bromo-2-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 867247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 126217235) is ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)ccc1OC.
What is the InChIKey of ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is MHTSFMNAMIXOFA-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H19BrN2O6/c1-3-27-18(24)11-28-17-8-12(4-7-16(17)26-2)10-21-22-19(25)14-9-13(20)5-6-15(14)23/h4-10,23H,3,11H2,1-2H3,(H,22,25)/b21-10-.
What are the key properties of ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 451.27 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126217235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).