[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

C25H16BrClN2O3 — CID 45054760

IUPAC[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESO=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C25H16BrClN2O3/c26-19-10-5-17(6-11-19)24(30)29-28-15-22-21-4-2-1-3-16(21)9-14-23(22)32-25(31)18-7-12-20(27)13-8-18/h1-15H,(H,29,30)/b28-15+
InChIKeyCEJNELISPQMFBG-RWPZCVJISA-N
MW507.77 g/mol
LogP6.24
Rot. Bonds5

About [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate

[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (PubChem CID 45054760) has the molecular formula C25H16BrClN2O3 and a molecular weight of 507.77 g/mol. Its IUPAC name is [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
PubChem CID45054760
Molecular FormulaC25H16BrClN2O3
Molecular Weight507.77 g/mol
Exact Mass506.00
IUPAC Name[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
SMILESO=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C25H16BrClN2O3/c26-19-10-5-17(6-11-19)24(30)29-28-15-22-21-4-2-1-3-16(21)9-14-23(22)32-25(31)18-7-12-20(27)13-8-18/h1-15H,(H,29,30)/b28-15+
InChIKeyCEJNELISPQMFBG-RWPZCVJISA-N
XLogP6.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.77
LogP ≤ 56.24
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-[[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 2,4-dichlorobenzoate
CID 3743667
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3857540
[1-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6186341
[1-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6091808
[1-[(Z)-(phenylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 6031687
[1-[[[2,2-bis(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3557249
[1-[(octadecanoylhydrazinylidene)methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 4990198
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[(E)-[[4-[(2,4-dichlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
CID 51061902
4-chloro-N-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 6058956
[1-[[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 3861731

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate (CID 45054760) is [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is O=C(N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
The InChIKey is CEJNELISPQMFBG-RWPZCVJISA-N. The full InChI is InChI=1S/C25H16BrClN2O3/c26-19-10-5-17(6-11-19)24(30)29-28-15-22-21-4-2-1-3-16(21)9-14-23(22)32-25(31)18-7-12-20(27)13-8-18/h1-15H,(H,29,30)/b28-15+.
What are the key properties of [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate?
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate has a molecular weight of 507.77 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 45054760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).