methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate

C17H15BrN2O5 — CID 21370780

IUPACmethyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C17H15BrN2O5/c1-24-16(22)10-25-13-5-2-11(3-6-13)9-19-20-17(23)14-8-12(18)4-7-15(14)21/h2-9,21H,10H2,1H3,(H,20,23)/b19-9+
InChIKeyRKPHHPTYZQPVIE-DJKKODMXSA-N
MW407.22 g/mol
LogP2.47
Rot. Bonds6

About methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 21370780) has the molecular formula C17H15BrN2O5 and a molecular weight of 407.22 g/mol. Its IUPAC name is methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID21370780
Molecular FormulaC17H15BrN2O5
Molecular Weight407.22 g/mol
Exact Mass406.02
IUPAC Namemethyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C17H15BrN2O5/c1-24-16(22)10-25-13-5-2-11(3-6-13)9-19-20-17(23)14-8-12(18)4-7-15(14)21/h2-9,21H,10H2,1H3,(H,20,23)/b19-9+
InChIKeyRKPHHPTYZQPVIE-DJKKODMXSA-N
XLogP2.47
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370779
5-bromo-2-hydroxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 867247
ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126217235
methyl 2-[4-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5426953
5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
methyl 2-[4-[(Z)-[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6246445
methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832752
5-bromo-2-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 5335668
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
tert-butyl 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3791292
methyl 2-[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4036375
methyl 2-[4-[(E)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 133169409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate (CID 21370780) is methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1.
What is the InChIKey of methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is RKPHHPTYZQPVIE-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15BrN2O5/c1-24-16(22)10-25-13-5-2-11(3-6-13)9-19-20-17(23)14-8-12(18)4-7-15(14)21/h2-9,21H,10H2,1H3,(H,20,23)/b19-9+.
What are the key properties of methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 407.22 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 21370780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).