[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

C25H15BrCl2N2O3 — CID 3743667

IUPAC[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C25H15BrCl2N2O3/c26-17-8-5-16(6-9-17)24(31)30-29-14-21-19-4-2-1-3-15(19)7-12-23(21)33-25(32)20-11-10-18(27)13-22(20)28/h1-14H,(H,30,31)
InChIKeyUYGPLLDEBQGDPU-UHFFFAOYSA-N
MW542.22 g/mol
LogP6.89
Rot. Bonds5

About [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate

[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (PubChem CID 3743667) has the molecular formula C25H15BrCl2N2O3 and a molecular weight of 542.22 g/mol. Its IUPAC name is [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
PubChem CID3743667
Molecular FormulaC25H15BrCl2N2O3
Molecular Weight542.22 g/mol
Exact Mass539.96
IUPAC Name[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
SMILESO=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C25H15BrCl2N2O3/c26-17-8-5-16(6-9-17)24(31)30-29-14-21-19-4-2-1-3-15(19)7-12-23(21)33-25(32)20-11-10-18(27)13-22(20)28/h1-14H,(H,30,31)
InChIKeyUYGPLLDEBQGDPU-UHFFFAOYSA-N
XLogP6.89
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.22
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[1-[(pyridine-4-carbonylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 4987854
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 45054760
[1-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-chlorobenzoate
CID 6305314
[1-[[(2-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3739553
[1-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3760583
[1-[[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 5092147
[1-[(tetradecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3833996
[1-[(Z)-(dodecanoylhydrazinylidene)methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6241959
[1-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 6060146
[1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 51061902
[1-[(E)-[2-(4-phenylphenoxy)propanoylhydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 51060167
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368

Frequently Asked Questions

What is the IUPAC name of [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate (CID 3743667) is [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is O=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
The InChIKey is UYGPLLDEBQGDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrCl2N2O3/c26-17-8-5-16(6-9-17)24(31)30-29-14-21-19-4-2-1-3-15(19)7-12-23(21)33-25(32)20-11-10-18(27)13-22(20)28/h1-14H,(H,30,31).
What are the key properties of [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate?
[1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 542.22 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 3743667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).