[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

C25H21BrCl2N2O5 — CID 4636101

IUPAC[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C25H21BrCl2N2O5/c1-33-23-13-16(8-10-22(23)35-25(32)18-5-2-3-6-19(18)26)15-29-30-24(31)7-4-12-34-21-11-9-17(27)14-20(21)28/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,30,31)
InChIKeyDDQOFPMRHSSJTI-UHFFFAOYSA-N
MW580.26 g/mol
LogP6.29
Rot. Bonds10

About [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (PubChem CID 4636101) has the molecular formula C25H21BrCl2N2O5 and a molecular weight of 580.26 g/mol. Its IUPAC name is [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
PubChem CID4636101
Molecular FormulaC25H21BrCl2N2O5
Molecular Weight580.26 g/mol
Exact Mass578.00
IUPAC Name[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C25H21BrCl2N2O5/c1-33-23-13-16(8-10-22(23)35-25(32)18-5-2-3-6-19(18)26)15-29-30-24(31)7-4-12-34-21-11-9-17(27)14-20(21)28/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,30,31)
InChIKeyDDQOFPMRHSSJTI-UHFFFAOYSA-N
XLogP6.29
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4636100
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6303373
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3335930
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4192649
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208236
[4-[(Z)-[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 6177687
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 135609327
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3948345
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208235
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 5448376
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
[4-[(E)-[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]phenyl] benzoate
CID 44791031

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The IUPAC name of [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (CID 4636101) is [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is COc1cc(C=NNC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The InChIKey is DDQOFPMRHSSJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl2N2O5/c1-33-23-13-16(8-10-22(23)35-25(32)18-5-2-3-6-19(18)26)15-29-30-24(31)7-4-12-34-21-11-9-17(27)14-20(21)28/h2-3,5-6,8-11,13-15H,4,7,12H2,1H3,(H,30,31).
What are the key properties of [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate has a molecular weight of 580.26 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 4636101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).