[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate

C17H17BrN2O3 — CID 169383230

IUPAC[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
SMILESCCOc1cc(C=NNc2ccccc2)cc(Br)c1OC(C)=O
InChIInChI=1S/C17H17BrN2O3/c1-3-22-16-10-13(9-15(18)17(16)23-12(2)21)11-19-20-14-7-5-4-6-8-14/h4-11,20H,3H2,1-2H3
InChIKeyFTQAZEMRAHRKKD-UHFFFAOYSA-N
MW377.24 g/mol
LogP4.22
Rot. Bonds6

About [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate

[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate (PubChem CID 169383230) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
PubChem CID169383230
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
SMILESCCOc1cc(C=NNc2ccccc2)cc(Br)c1OC(C)=O
InChIInChI=1S/C17H17BrN2O3/c1-3-22-16-10-13(9-15(18)17(16)23-12(2)21)11-19-20-14-7-5-4-6-8-14/h4-11,20H,3H2,1-2H3
InChIKeyFTQAZEMRAHRKKD-UHFFFAOYSA-N
XLogP4.22
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 54.22
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

ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
N-[(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylideneamino]aniline
CID 169383453
N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]aniline
CID 94851477
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
CID 132950633
[2-bromo-6-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] acetate
CID 168618661
2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4575031
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508825
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9013303

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The IUPAC name of [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate (CID 169383230) is [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate is CCOc1cc(C=NNc2ccccc2)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate?
The InChIKey is FTQAZEMRAHRKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-3-22-16-10-13(9-15(18)17(16)23-12(2)21)11-19-20-14-7-5-4-6-8-14/h4-11,20H,3H2,1-2H3.
What are the key properties of [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate?
[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate has a molecular weight of 377.24 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate is sourced from PubChem (CID 169383230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).