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

C19H21BrN2O4 — CID 169383345

IUPACethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNc2ccccc2)cc1OCC
InChIInChI=1S/C19H21BrN2O4/c1-3-24-17-11-14(12-21-22-15-8-6-5-7-9-15)10-16(20)19(17)26-13-18(23)25-4-2/h5-12,22H,3-4,13H2,1-2H3
InChIKeyMHDOGAIMRVIWJO-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.24
Rot. Bonds9

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

ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 169383345) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID169383345
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Nameethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNc2ccccc2)cc1OCC
InChIInChI=1S/C19H21BrN2O4/c1-3-24-17-11-14(12-21-22-15-8-6-5-7-9-15)10-16(20)19(17)26-13-18(23)25-4-2/h5-12,22H,3-4,13H2,1-2H3
InChIKeyMHDOGAIMRVIWJO-UHFFFAOYSA-N
XLogP4.24
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383230
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
ethyl 2-[2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetate
CID 57361037
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4575031
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
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
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate (CID 169383345) is ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=NNc2ccccc2)cc1OCC.
What is the InChIKey of ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is MHDOGAIMRVIWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-3-24-17-11-14(12-21-22-15-8-6-5-7-9-15)10-16(20)19(17)26-13-18(23)25-4-2/h5-12,22H,3-4,13H2,1-2H3.
What are the key properties of ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate?
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 421.29 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 169383345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).