methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate

C21H18BrIN2O6 — CID 126194635

IUPACmethyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCC(=O)OC)c(I)c3)cc2c1
InChIInChI=1S/C21H18BrIN2O6/c1-3-29-14-4-5-17-13(8-14)9-18(31-17)21(27)25-24-10-12-6-15(22)20(16(23)7-12)30-11-19(26)28-2/h4-10H,3,11H2,1-2H3,(H,25,27)/b24-10+
InChIKeyYVYJMPRFPURGOD-YSURURNPSA-N
MW601.19 g/mol
LogP4.51
Rot. Bonds8

About methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate

methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate (PubChem CID 126194635) has the molecular formula C21H18BrIN2O6 and a molecular weight of 601.19 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate
PubChem CID126194635
Molecular FormulaC21H18BrIN2O6
Molecular Weight601.19 g/mol
Exact Mass599.94
IUPAC Namemethyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCC(=O)OC)c(I)c3)cc2c1
InChIInChI=1S/C21H18BrIN2O6/c1-3-29-14-4-5-17-13(8-14)9-18(31-17)21(27)25-24-10-12-6-15(22)20(16(23)7-12)30-11-19(26)28-2/h4-10H,3,11H2,1-2H3,(H,25,27)/b24-10+
InChIKeyYVYJMPRFPURGOD-YSURURNPSA-N
XLogP4.51
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.19
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126191355
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192752
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191027
5-ethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137131326
N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193862
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191324
5-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126196811
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-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191404
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193925
ethyl 2-[4-[(E)-[(5-chloro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126025055

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate (CID 126194635) is methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCC(=O)OC)c(I)c3)cc2c1.
What is the InChIKey of methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate?
The InChIKey is YVYJMPRFPURGOD-YSURURNPSA-N. The full InChI is InChI=1S/C21H18BrIN2O6/c1-3-29-14-4-5-17-13(8-14)9-18(31-17)21(27)25-24-10-12-6-15(22)20(16(23)7-12)30-11-19(26)28-2/h4-10H,3,11H2,1-2H3,(H,25,27)/b24-10+.
What are the key properties of methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate?
methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate has a molecular weight of 601.19 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate is sourced from PubChem (CID 126194635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).