2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

C16H13Br2ClN2O3 — CID 135607176

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)ccc1Cl
InChIInChI=1S/C16H13Br2ClN2O3/c1-9-4-12(2-3-14(9)19)24-8-15(22)21-20-7-10-5-11(17)6-13(18)16(10)23/h2-7,23H,8H2,1H3,(H,21,22)/b20-7+
InChIKeyGHRYIZAUARKTKM-IFRROFPPSA-N
MW476.55 g/mol
LogP4.41
Rot. Bonds5

About 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135607176) has the molecular formula C16H13Br2ClN2O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135607176
Molecular FormulaC16H13Br2ClN2O3
Molecular Weight476.55 g/mol
Exact Mass473.90
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)ccc1Cl
InChIInChI=1S/C16H13Br2ClN2O3/c1-9-4-12(2-3-14(9)19)24-8-15(22)21-20-7-10-5-11(17)6-13(18)16(10)23/h2-7,23H,8H2,1H3,(H,21,22)/b20-7+
InChIKeyGHRYIZAUARKTKM-IFRROFPPSA-N
XLogP4.41
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135643958
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 135644049
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 135643954
[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3135428
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136661400
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
2-(4-chloro-3-methylphenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 5229956

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 135607176) is 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is Cc1cc(OCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is GHRYIZAUARKTKM-IFRROFPPSA-N. The full InChI is InChI=1S/C16H13Br2ClN2O3/c1-9-4-12(2-3-14(9)19)24-8-15(22)21-20-7-10-5-11(17)6-13(18)16(10)23/h2-7,23H,8H2,1H3,(H,21,22)/b20-7+.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 476.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135607176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).