[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C23H18Br2N2O4 — CID 6090277

IUPAC[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1ccccc1OCC(=O)N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H18Br2N2O4/c1-15-7-5-6-10-20(15)30-14-21(28)27-26-13-17-11-18(24)12-19(25)22(17)31-23(29)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,27,28)/b26-13-
InChIKeyIMXQZDNRJMGHMS-ZMFRSBBQSA-N
MW546.22 g/mol
LogP5.27
Rot. Bonds7

About [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6090277) has the molecular formula C23H18Br2N2O4 and a molecular weight of 546.22 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6090277
Molecular FormulaC23H18Br2N2O4
Molecular Weight546.22 g/mol
Exact Mass543.96
IUPAC Name[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1ccccc1OCC(=O)N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H18Br2N2O4/c1-15-7-5-6-10-20(15)30-14-21(28)27-26-13-17-11-18(24)12-19(25)22(17)31-23(29)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,27,28)/b26-13-
InChIKeyIMXQZDNRJMGHMS-ZMFRSBBQSA-N
XLogP5.27
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
[2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6278970
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135688686
2-[2,4-dibromo-6-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6300600
[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6052331
[2,4-dibromo-6-[[[2-(4-iodo-2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3097823
[2,4-dibromo-6-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6286095
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 6241633
[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3135428

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 6090277) is [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is Cc1ccccc1OCC(=O)N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1ccccc1.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is IMXQZDNRJMGHMS-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H18Br2N2O4/c1-15-7-5-6-10-20(15)30-14-21(28)27-26-13-17-11-18(24)12-19(25)22(17)31-23(29)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,27,28)/b26-13-.
What are the key properties of [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 546.22 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6090277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).