[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C25H21BrCl2N2O5 — CID 51060328

IUPAC[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H21BrCl2N2O5/c1-3-33-20-8-4-16(5-9-20)25(32)35-22-10-6-18(26)12-17(22)14-29-30-24(31)15(2)34-23-11-7-19(27)13-21(23)28/h4-15H,3H2,1-2H3,(H,30,31)/b29-14+
InChIKeyJAHBBBVTQJLIMB-IPPBACCNSA-N
MW580.26 g/mol
LogP6.29
Rot. Bonds9

About [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 51060328) has the molecular formula C25H21BrCl2N2O5 and a molecular weight of 580.26 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID51060328
Molecular FormulaC25H21BrCl2N2O5
Molecular Weight580.26 g/mol
Exact Mass578.00
IUPAC Name[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H21BrCl2N2O5/c1-3-33-20-8-4-16(5-9-20)25(32)35-22-10-6-18(26)12-17(22)14-29-30-24(31)15(2)34-23-11-7-19(27)13-21(23)28/h4-15H,3H2,1-2H3,(H,30,31)/b29-14+
InChIKeyJAHBBBVTQJLIMB-IPPBACCNSA-N
XLogP6.29
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.26
LogP ≤ 56.29
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-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 4175699
[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 45055151
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3592949
[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3481397
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3695688
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 51060328) is [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is JAHBBBVTQJLIMB-IPPBACCNSA-N. The full InChI is InChI=1S/C25H21BrCl2N2O5/c1-3-33-20-8-4-16(5-9-20)25(32)35-22-10-6-18(26)12-17(22)14-29-30-24(31)15(2)34-23-11-7-19(27)13-21(23)28/h4-15H,3H2,1-2H3,(H,30,31)/b29-14+.
What are the key properties of [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 580.26 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 51060328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).