2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C18H16Br2N2O6 — CID 6300600

IUPAC2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccccc1OCC(=O)N/N=C\c1cc(Br)cc(Br)c1OCC(=O)O
InChIInChI=1S/C18H16Br2N2O6/c1-26-14-4-2-3-5-15(14)27-9-16(23)22-21-8-11-6-12(19)7-13(20)18(11)28-10-17(24)25/h2-8H,9-10H2,1H3,(H,22,23)(H,24,25)/b21-8-
InChIKeyMECCLBSCELSPJY-WNFQYIGGSA-N
MW516.14 g/mol
LogP3.21
Rot. Bonds9

About 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6300600) has the molecular formula C18H16Br2N2O6 and a molecular weight of 516.14 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6300600
Molecular FormulaC18H16Br2N2O6
Molecular Weight516.14 g/mol
Exact Mass513.94
IUPAC Name2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1ccccc1OCC(=O)N/N=C\c1cc(Br)cc(Br)c1OCC(=O)O
InChIInChI=1S/C18H16Br2N2O6/c1-26-14-4-2-3-5-15(14)27-9-16(23)22-21-8-11-6-12(19)7-13(20)18(11)28-10-17(24)25/h2-8H,9-10H2,1H3,(H,22,23)(H,24,25)/b21-8-
InChIKeyMECCLBSCELSPJY-WNFQYIGGSA-N
XLogP3.21
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.14
LogP ≤ 53.21
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-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6090277
N-[(E)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367316
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 135884089
2-(4-bromo-2-methoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 1246272
N-[(E)-(5-bromo-2,3,4-trihydroxyphenyl)methylideneamino]-2-(2,4-dibromo-6-methoxyphenoxy)acetamide
CID 135479546
2-(2,4-dibromo-6-methoxyphenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136749314
N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5441093
N-[(E)-(3,5-dibromo-2-ethoxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126324715
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869
[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 171980794
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
N-[(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 3927693

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6300600) is 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is COc1ccccc1OCC(=O)N/N=C\c1cc(Br)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is MECCLBSCELSPJY-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H16Br2N2O6/c1-26-14-4-2-3-5-15(14)27-9-16(23)22-21-8-11-6-12(19)7-13(20)18(11)28-10-17(24)25/h2-8H,9-10H2,1H3,(H,22,23)(H,24,25)/b21-8-.
What are the key properties of 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 516.14 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6300600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).