ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C22H17Br3N2O5 — CID 44615970

IUPACethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)COc3c(Br)cc(Br)cc3Br)o2)cc1
InChIInChI=1S/C22H17Br3N2O5/c1-2-30-22(29)14-5-3-13(4-6-14)19-8-7-16(32-19)11-26-27-20(28)12-31-21-17(24)9-15(23)10-18(21)25/h3-11H,2,12H2,1H3,(H,27,28)/b26-11+
InChIKeyDZSTVDWKGRUGLE-KBKYJPHKSA-N
MW629.10 g/mol
LogP5.94
Rot. Bonds8

About ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 44615970) has the molecular formula C22H17Br3N2O5 and a molecular weight of 629.10 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID44615970
Molecular FormulaC22H17Br3N2O5
Molecular Weight629.10 g/mol
Exact Mass625.87
IUPAC Nameethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)COc3c(Br)cc(Br)cc3Br)o2)cc1
InChIInChI=1S/C22H17Br3N2O5/c1-2-30-22(29)14-5-3-13(4-6-14)19-8-7-16(32-19)11-26-27-20(28)12-31-21-17(24)9-15(23)10-18(21)25/h3-11H,2,12H2,1H3,(H,27,28)/b26-11+
InChIKeyDZSTVDWKGRUGLE-KBKYJPHKSA-N
XLogP5.94
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.10
LogP ≤ 55.94
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'}

Analyze ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-[(Z)-[[2-(3-methoxyphenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6287015
ethyl 4-[5-[(Z)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 51901785
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
2-(2,6-dibromo-4-methylphenoxy)-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3398773
2-(2,4,6-tribromophenoxy)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 4030641
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5441243
ethyl 4-[5-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94831827
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6885676

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 44615970) is ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)COc3c(Br)cc(Br)cc3Br)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is DZSTVDWKGRUGLE-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H17Br3N2O5/c1-2-30-22(29)14-5-3-13(4-6-14)19-8-7-16(32-19)11-26-27-20(28)12-31-21-17(24)9-15(23)10-18(21)25/h3-11H,2,12H2,1H3,(H,27,28)/b26-11+.
What are the key properties of ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 629.10 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 44615970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).