[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C26H24BrClN2O4 — CID 3439612

IUPAC[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCCCc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24BrClN2O4/c1-2-3-4-18-5-12-23(13-6-18)33-17-25(31)30-29-16-20-15-21(27)9-14-24(20)34-26(32)19-7-10-22(28)11-8-19/h5-16H,2-4,17H2,1H3,(H,30,31)
InChIKeyMPNLBNKPSQBQCJ-UHFFFAOYSA-N
MW543.85 g/mol
LogP6.19
Rot. Bonds10

About [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 3439612) has the molecular formula C26H24BrClN2O4 and a molecular weight of 543.85 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID3439612
Molecular FormulaC26H24BrClN2O4
Molecular Weight543.85 g/mol
Exact Mass542.06
IUPAC Name[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCCCc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24BrClN2O4/c1-2-3-4-18-5-12-23(13-6-18)33-17-25(31)30-29-16-20-15-21(27)9-14-24(20)34-26(32)19-7-10-22(28)11-8-19/h5-16H,2-4,17H2,1H3,(H,30,31)
InChIKeyMPNLBNKPSQBQCJ-UHFFFAOYSA-N
XLogP6.19
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.85
LogP ≤ 56.19
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-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5214777
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 6058007
[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6033006
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 3439612) is [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCCCc1ccc(OCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is MPNLBNKPSQBQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClN2O4/c1-2-3-4-18-5-12-23(13-6-18)33-17-25(31)30-29-16-20-15-21(27)9-14-24(20)34-26(32)19-7-10-22(28)11-8-19/h5-16H,2-4,17H2,1H3,(H,30,31).
What are the key properties of [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 543.85 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3439612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).