ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C24H25BrN2O7 — CID 126341664

IUPACethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1OCC
InChIInChI=1S/C24H25BrN2O7/c1-4-30-17-7-8-19-15(9-17)10-22(34-19)24(29)27-26-13-16-11-20(31-5-2)21(12-18(16)25)33-14-23(28)32-6-3/h7-13H,4-6,14H2,1-3H3,(H,27,29)/b26-13+
InChIKeyJMORCNXPFNLVNG-LGJNPRDNSA-N
MW533.38 g/mol
LogP4.70
Rot. Bonds11

About ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126341664) has the molecular formula C24H25BrN2O7 and a molecular weight of 533.38 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126341664
Molecular FormulaC24H25BrN2O7
Molecular Weight533.38 g/mol
Exact Mass532.08
IUPAC Nameethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1OCC
InChIInChI=1S/C24H25BrN2O7/c1-4-30-17-7-8-19-15(9-17)10-22(34-19)24(29)27-26-13-16-11-20(31-5-2)21(12-18(16)25)33-14-23(28)32-6-3/h7-13H,4-6,14H2,1-3H3,(H,27,29)/b26-13+
InChIKeyJMORCNXPFNLVNG-LGJNPRDNSA-N
XLogP4.70
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193371
methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126191355
2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126193553
ethyl 2-[5-bromo-4-[(Z)-[(5,7-dibromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 21375965
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023586
methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate
CID 126194635
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131283
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131353
N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193317
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191027

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126341664) is ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1cc(Br)c(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1OCC.
What is the InChIKey of ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is JMORCNXPFNLVNG-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H25BrN2O7/c1-4-30-17-7-8-19-15(9-17)10-22(34-19)24(29)27-26-13-16-11-20(31-5-2)21(12-18(16)25)33-14-23(28)32-6-3/h7-13H,4-6,14H2,1-3H3,(H,27,29)/b26-13+.
What are the key properties of ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 533.38 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126341664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).