N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide

C16H13BrF2N2O4 — CID 135900725

IUPACN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(F)cc2F)cc(Br)c1O
InChIInChI=1S/C16H13BrF2N2O4/c1-24-14-5-9(4-11(17)16(14)23)7-20-21-15(22)8-25-13-3-2-10(18)6-12(13)19/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-
InChIKeyPAOBOIVYAXQQSI-SCDVKCJHSA-N
MW415.19 g/mol
LogP2.97
Rot. Bonds6

About N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide (PubChem CID 135900725) has the molecular formula C16H13BrF2N2O4 and a molecular weight of 415.19 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide
PubChem CID135900725
Molecular FormulaC16H13BrF2N2O4
Molecular Weight415.19 g/mol
Exact Mass414.00
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide
SMILESCOc1cc(/C=N\NC(=O)COc2ccc(F)cc2F)cc(Br)c1O
InChIInChI=1S/C16H13BrF2N2O4/c1-24-14-5-9(4-11(17)16(14)23)7-20-21-15(22)8-25-13-3-2-10(18)6-12(13)19/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-
InChIKeyPAOBOIVYAXQQSI-SCDVKCJHSA-N
XLogP2.97
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135614407
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylphenoxy)acetamide
CID 135610830
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 135504491
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
2-(2-bromo-4-methoxyphenoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3995344
N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 136909142
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135606014
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 4521282
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
CID 5009007

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide (CID 135900725) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide is COc1cc(/C=N\NC(=O)COc2ccc(F)cc2F)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide?
The InChIKey is PAOBOIVYAXQQSI-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H13BrF2N2O4/c1-24-14-5-9(4-11(17)16(14)23)7-20-21-15(22)8-25-13-3-2-10(18)6-12(13)19/h2-7,23H,8H2,1H3,(H,21,22)/b20-7-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide?
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide has a molecular weight of 415.19 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-difluorophenoxy)acetamide is sourced from PubChem (CID 135900725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).