[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C26H25BrN2O5 — CID 3267651

IUPAC[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCCCOc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25BrN2O5/c1-2-3-15-32-22-10-12-23(13-11-22)33-18-25(30)29-28-17-20-16-21(27)9-14-24(20)34-26(31)19-7-5-4-6-8-19/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,30)
InChIKeyKNLSZWCEWSPSTG-UHFFFAOYSA-N
MW525.40 g/mol
LogP5.38
Rot. Bonds11

About [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 3267651) has the molecular formula C26H25BrN2O5 and a molecular weight of 525.40 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID3267651
Molecular FormulaC26H25BrN2O5
Molecular Weight525.40 g/mol
Exact Mass524.09
IUPAC Name[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCCCOc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25BrN2O5/c1-2-3-15-32-22-10-12-23(13-11-22)33-18-25(30)29-28-17-20-16-21(27)9-14-24(20)34-26(31)19-7-5-4-6-8-19/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,30)
InChIKeyKNLSZWCEWSPSTG-UHFFFAOYSA-N
XLogP5.38
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.38
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-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6033006
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5170065
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5194527
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5200844

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 3267651) is [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is CCCCOc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is KNLSZWCEWSPSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O5/c1-2-3-15-32-22-10-12-23(13-11-22)33-18-25(30)29-28-17-20-16-21(27)9-14-24(20)34-26(31)19-7-5-4-6-8-19/h4-14,16-17H,2-3,15,18H2,1H3,(H,29,30).
What are the key properties of [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 525.40 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3267651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).