ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate

C20H20Br2N2O5 — CID 17245502

IUPACethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2ccccc2Br)cc1OCC
InChIInChI=1S/C20H20Br2N2O5/c1-3-27-17-10-13(9-16(22)19(17)29-12-18(25)28-4-2)11-23-24-20(26)14-7-5-6-8-15(14)21/h5-11H,3-4,12H2,1-2H3,(H,24,26)/b23-11+
InChIKeyANINJDPDDPMXNA-FOKLQQMPSA-N
MW528.20 g/mol
LogP4.32
Rot. Bonds9

About ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate (PubChem CID 17245502) has the molecular formula C20H20Br2N2O5 and a molecular weight of 528.20 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
PubChem CID17245502
Molecular FormulaC20H20Br2N2O5
Molecular Weight528.20 g/mol
Exact Mass525.97
IUPAC Nameethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2ccccc2Br)cc1OCC
InChIInChI=1S/C20H20Br2N2O5/c1-3-27-17-10-13(9-16(22)19(17)29-12-18(25)28-4-2)11-23-24-20(26)14-7-5-6-8-15(14)21/h5-11H,3-4,12H2,1-2H3,(H,24,26)/b23-11+
InChIKeyANINJDPDDPMXNA-FOKLQQMPSA-N
XLogP4.32
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.20
LogP ≤ 54.32
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

ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 17245455
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509515
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
N-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509267
ethyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4566592
ethyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3425465
2-amino-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]benzamide
CID 110512103
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate (CID 17245502) is ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=N/NC(=O)c2ccccc2Br)cc1OCC.
What is the InChIKey of ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The InChIKey is ANINJDPDDPMXNA-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H20Br2N2O5/c1-3-27-17-10-13(9-16(22)19(17)29-12-18(25)28-4-2)11-23-24-20(26)14-7-5-6-8-15(14)21/h5-11H,3-4,12H2,1-2H3,(H,24,26)/b23-11+.
What are the key properties of ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 528.20 g/mol, XLogP of 4.32, 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-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 17245502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).