[2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

C26H19Br2N3O3 — CID 4658120

IUPAC[2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CNc1cccc2ccccc12)NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H19Br2N3O3/c27-20-13-19(25(22(28)14-20)34-26(33)18-8-2-1-3-9-18)15-30-31-24(32)16-29-23-12-6-10-17-7-4-5-11-21(17)23/h1-15,29H,16H2,(H,31,32)
InChIKeyGLQZCJZOYFAPIH-UHFFFAOYSA-N
MW581.26 g/mol
LogP6.15
Rot. Bonds7

About [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate

[2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 4658120) has the molecular formula C26H19Br2N3O3 and a molecular weight of 581.26 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID4658120
Molecular FormulaC26H19Br2N3O3
Molecular Weight581.26 g/mol
Exact Mass578.98
IUPAC Name[2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESO=C(CNc1cccc2ccccc12)NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1
InChIInChI=1S/C26H19Br2N3O3/c27-20-13-19(25(22(28)14-20)34-26(33)18-8-2-1-3-9-18)15-30-31-24(32)16-29-23-12-6-10-17-7-4-5-11-21(17)23/h1-15,29H,16H2,(H,31,32)
InChIKeyGLQZCJZOYFAPIH-UHFFFAOYSA-N
XLogP6.15
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.26
LogP ≤ 56.15
H-Bond Donors ≤ 52
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

[2,4-dibromo-6-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6286095
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 135420036
[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6090277
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 5457961
[2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6278970
[2,4-dibromo-6-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6242414
2-[2-[(E)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 44725851
[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 126399498
[2,4-dibromo-6-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126399690
4-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]benzoate
CID 4983931
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 126397310
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 4661365

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate (CID 4658120) is [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is O=C(CNc1cccc2ccccc12)NN=Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1.
What is the InChIKey of [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is GLQZCJZOYFAPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2N3O3/c27-20-13-19(25(22(28)14-20)34-26(33)18-8-2-1-3-9-18)15-30-31-24(32)16-29-23-12-6-10-17-7-4-5-11-21(17)23/h1-15,29H,16H2,(H,31,32).
What are the key properties of [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate?
[2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 581.26 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 4658120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).