methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C18H16BrClN2O5 — CID 126195572

IUPACmethyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1cc(Br)c(/C=N\NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H16BrClN2O5/c1-25-15-7-12(14(19)8-16(15)27-10-17(23)26-2)9-21-22-18(24)11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3,(H,22,24)/b21-9-
InChIKeyJHWOSJUOWUMRQZ-NKVSQWTQSA-N
MW455.69 g/mol
LogP3.43
Rot. Bonds7

About methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 126195572) has the molecular formula C18H16BrClN2O5 and a molecular weight of 455.69 g/mol. Its IUPAC name is methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID126195572
Molecular FormulaC18H16BrClN2O5
Molecular Weight455.69 g/mol
Exact Mass453.99
IUPAC Namemethyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCOC(=O)COc1cc(Br)c(/C=N\NC(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H16BrClN2O5/c1-25-15-7-12(14(19)8-16(15)27-10-17(23)26-2)9-21-22-18(24)11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3,(H,22,24)/b21-9-
InChIKeyJHWOSJUOWUMRQZ-NKVSQWTQSA-N
XLogP3.43
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 5430724
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196560
N-[(Z)-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126197913
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 9060329
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016566
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5134261
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-dichlorobenzamide
CID 5430767
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-5-chloro-2-methoxybenzamide
CID 6737092
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 9015072
N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126085583
4-chloro-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124552187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 126195572) is methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is COC(=O)COc1cc(Br)c(/C=N\NC(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is JHWOSJUOWUMRQZ-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H16BrClN2O5/c1-25-15-7-12(14(19)8-16(15)27-10-17(23)26-2)9-21-22-18(24)11-3-5-13(20)6-4-11/h3-9H,10H2,1-2H3,(H,22,24)/b21-9-.
What are the key properties of methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 455.69 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126195572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).