ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

C21H17Br3N2O6 — CID 21375965

IUPACethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OC
InChIInChI=1S/C21H17Br3N2O6/c1-3-30-19(27)10-31-17-8-14(23)12(6-16(17)29-2)9-25-26-21(28)18-5-11-4-13(22)7-15(24)20(11)32-18/h4-9H,3,10H2,1-2H3,(H,26,28)/b25-9-
InChIKeyXVSXDINSYDAIJV-MWYAZZEHSA-N
MW633.09 g/mol
LogP5.43
Rot. Bonds8

About ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate

ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (PubChem CID 21375965) has the molecular formula C21H17Br3N2O6 and a molecular weight of 633.09 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
PubChem CID21375965
Molecular FormulaC21H17Br3N2O6
Molecular Weight633.09 g/mol
Exact Mass629.86
IUPAC Nameethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OC
InChIInChI=1S/C21H17Br3N2O6/c1-3-30-19(27)10-31-17-8-14(23)12(6-16(17)29-2)9-25-26-21(28)18-5-11-4-13(22)7-15(24)20(11)32-18/h4-9H,3,10H2,1-2H3,(H,26,28)/b25-9-
InChIKeyXVSXDINSYDAIJV-MWYAZZEHSA-N
XLogP5.43
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.09
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 21375925
5,7-dibromo-N-[(Z)-(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376255
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376254
ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126341664
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5,7-dibromo-N-[(Z)-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376152
5,7-dibromo-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375614
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
5,7-dibromo-N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376321
ethyl 2-[5-bromo-2-methoxy-4-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126391274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate (CID 21375965) is ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is CCOC(=O)COc1cc(Br)c(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)cc1OC.
What is the InChIKey of ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
The InChIKey is XVSXDINSYDAIJV-MWYAZZEHSA-N. The full InChI is InChI=1S/C21H17Br3N2O6/c1-3-30-19(27)10-31-17-8-14(23)12(6-16(17)29-2)9-25-26-21(28)18-5-11-4-13(22)7-15(24)20(11)32-18/h4-9H,3,10H2,1-2H3,(H,26,28)/b25-9-.
What are the key properties of ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate has a molecular weight of 633.09 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 21375965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).