[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate

C28H22Br2N2O4 — CID 5116522

IUPAC[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCC(Oc1ccc2ccccc2c1Br)C(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H22Br2N2O4/c1-2-24(36-25-16-11-19-5-3-4-6-23(19)26(25)30)27(33)32-31-17-18-7-14-22(15-8-18)35-28(34)20-9-12-21(29)13-10-20/h3-17,24H,2H2,1H3,(H,32,33)
InChIKeyBSCZTOKQFCVSBY-UHFFFAOYSA-N
MW610.30 g/mol
LogP6.89
Rot. Bonds8

About [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 5116522) has the molecular formula C28H22Br2N2O4 and a molecular weight of 610.30 g/mol. Its IUPAC name is [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID5116522
Molecular FormulaC28H22Br2N2O4
Molecular Weight610.30 g/mol
Exact Mass607.99
IUPAC Name[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCC(Oc1ccc2ccccc2c1Br)C(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H22Br2N2O4/c1-2-24(36-25-16-11-19-5-3-4-6-23(19)26(25)30)27(33)32-31-17-18-7-14-22(15-8-18)35-28(34)20-9-12-21(29)13-10-20/h3-17,24H,2H2,1H3,(H,32,33)
InChIKeyBSCZTOKQFCVSBY-UHFFFAOYSA-N
XLogP6.89
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.30
LogP ≤ 56.89
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'}

Analyze [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide
CID 29057172
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide
CID 29057178
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
CID 129439459
2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
CID 3658424
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide
CID 129438641
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide
CID 135620078
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6047889
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6182259
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 5116522) is [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCC(Oc1ccc2ccccc2c1Br)C(=O)NN=Cc1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is BSCZTOKQFCVSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2N2O4/c1-2-24(36-25-16-11-19-5-3-4-6-23(19)26(25)30)27(33)32-31-17-18-7-14-22(15-8-18)35-28(34)20-9-12-21(29)13-10-20/h3-17,24H,2H2,1H3,(H,32,33).
What are the key properties of [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 610.30 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5116522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).