[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C24H20BrClN2O5 — CID 45055151

IUPAC[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(C)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20BrClN2O5/c1-15(32-21-10-6-19(26)7-11-21)23(29)28-27-14-17-13-18(25)5-12-22(17)33-24(30)16-3-8-20(31-2)9-4-16/h3-15H,1-2H3,(H,28,29)/b27-14+
InChIKeyONRSJNWXVGPJKN-MZJWZYIUSA-N
MW531.79 g/mol
LogP5.25
Rot. Bonds8

About [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 45055151) has the molecular formula C24H20BrClN2O5 and a molecular weight of 531.79 g/mol. Its IUPAC name is [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID45055151
Molecular FormulaC24H20BrClN2O5
Molecular Weight531.79 g/mol
Exact Mass530.02
IUPAC Name[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(C)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20BrClN2O5/c1-15(32-21-10-6-19(26)7-11-21)23(29)28-27-14-17-13-18(25)5-12-22(17)33-24(30)16-3-8-20(31-2)9-4-16/h3-15H,1-2H3,(H,28,29)/b27-14+
InChIKeyONRSJNWXVGPJKN-MZJWZYIUSA-N
XLogP5.25
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 55.25
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-chlorobenzoate
CID 3592949
[2-[(Z)-[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-4-bromophenyl] 4-chlorobenzoate
CID 6063373
[4-bromo-2-[(E)-[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 51060328
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3786586
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 4175699
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[(E)-(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 51060286
[4-[[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 5200842
[3-(4-chlorobenzoyl)oxy-4-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3584872
2-(4-chlorophenoxy)-N-[(2-ethoxy-5-methoxyphenyl)methylideneamino]propanamide
CID 5185765

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 45055151) is [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(C)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is ONRSJNWXVGPJKN-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H20BrClN2O5/c1-15(32-21-10-6-19(26)7-11-21)23(29)28-27-14-17-13-18(25)5-12-22(17)33-24(30)16-3-8-20(31-2)9-4-16/h3-15H,1-2H3,(H,28,29)/b27-14+.
What are the key properties of [4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-bromo-2-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 531.79 g/mol, XLogP of 5.25, 8 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-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 45055151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).