[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C23H17Br3N2O5 — CID 3958661

IUPAC[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17Br3N2O5/c1-31-20-11-17(25)10-19(26)22(20)32-13-21(29)28-27-12-14-2-8-18(9-3-14)33-23(30)15-4-6-16(24)7-5-15/h2-12H,13H2,1H3,(H,28,29)
InChIKeySRISPRAVOYUJGA-UHFFFAOYSA-N
MW641.11 g/mol
LogP5.73
Rot. Bonds8

About [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 3958661) has the molecular formula C23H17Br3N2O5 and a molecular weight of 641.11 g/mol. Its IUPAC name is [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID3958661
Molecular FormulaC23H17Br3N2O5
Molecular Weight641.11 g/mol
Exact Mass637.87
IUPAC Name[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(Br)cc(Br)c1OCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17Br3N2O5/c1-31-20-11-17(25)10-19(26)22(20)32-13-21(29)28-27-12-14-2-8-18(9-3-14)33-23(30)15-4-6-16(24)7-5-15/h2-12H,13H2,1H3,(H,28,29)
InChIKeySRISPRAVOYUJGA-UHFFFAOYSA-N
XLogP5.73
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.11
LogP ≤ 55.73
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

[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6089934
[2-benzoyloxy-4-[(E)-[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 171980794
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
[2-(4-bromobenzoyl)oxy-4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6054486
[4-[[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4249598
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6391696
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6047889
[4-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5081384
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 2850666

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 3958661) is [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is COc1cc(Br)cc(Br)c1OCC(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is SRISPRAVOYUJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br3N2O5/c1-31-20-11-17(25)10-19(26)22(20)32-13-21(29)28-27-12-14-2-8-18(9-3-14)33-23(30)15-4-6-16(24)7-5-15/h2-12H,13H2,1H3,(H,28,29).
What are the key properties of [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 641.11 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 3958661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).