[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

C22H18Br2N2O5 — CID 3350505

IUPAC[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)COc2ccc3cc(Br)ccc3c2Br)ccc1OC(C)=O
InChIInChI=1S/C22H18Br2N2O5/c1-13(27)31-18-7-3-14(9-20(18)29-2)11-25-26-21(28)12-30-19-8-4-15-10-16(23)5-6-17(15)22(19)24/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyWSLWBKJLVHMWSJ-UHFFFAOYSA-N
MW550.20 g/mol
LogP4.83
Rot. Bonds7

About [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate

[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 3350505) has the molecular formula C22H18Br2N2O5 and a molecular weight of 550.20 g/mol. Its IUPAC name is [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID3350505
Molecular FormulaC22H18Br2N2O5
Molecular Weight550.20 g/mol
Exact Mass547.96
IUPAC Name[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)COc2ccc3cc(Br)ccc3c2Br)ccc1OC(C)=O
InChIInChI=1S/C22H18Br2N2O5/c1-13(27)31-18-7-3-14(9-20(18)29-2)11-25-26-21(28)12-30-19-8-4-15-10-16(23)5-6-17(15)22(19)24/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyWSLWBKJLVHMWSJ-UHFFFAOYSA-N
XLogP4.83
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.20
LogP ≤ 54.83
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(1,6-dibromonaphthalen-2-yl)oxy-N-[[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3358158
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3350513
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 3350501
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 3351605
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(1,6-dibromonaphthalen-2-yl)oxyacetamide
CID 3350497
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135560539
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3350510
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 3349452
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19208361
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
2-(2,4-dibromophenoxy)-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19189995

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate (CID 3350505) is [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is COc1cc(C=NNC(=O)COc2ccc3cc(Br)ccc3c2Br)ccc1OC(C)=O.
What is the InChIKey of [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is WSLWBKJLVHMWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O5/c1-13(27)31-18-7-3-14(9-20(18)29-2)11-25-26-21(28)12-30-19-8-4-15-10-16(23)5-6-17(15)22(19)24/h3-11H,12H2,1-2H3,(H,26,28).
What are the key properties of [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate?
[4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 550.20 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 3350505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).