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

C23H23BrN2O7 — CID 126191355

IUPACmethyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCC(=O)OC)c(OCC)c3)cc2c1
InChIInChI=1S/C23H23BrN2O7/c1-4-30-16-6-7-18-15(10-16)11-20(33-18)23(28)26-25-12-14-8-17(24)22(19(9-14)31-5-2)32-13-21(27)29-3/h6-12H,4-5,13H2,1-3H3,(H,26,28)/b25-12+
InChIKeySESZXYUWWMQWFR-BRJLIKDPSA-N
MW519.35 g/mol
LogP4.31
Rot. Bonds10

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

methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126191355) has the molecular formula C23H23BrN2O7 and a molecular weight of 519.35 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126191355
Molecular FormulaC23H23BrN2O7
Molecular Weight519.35 g/mol
Exact Mass518.07
IUPAC Namemethyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCC(=O)OC)c(OCC)c3)cc2c1
InChIInChI=1S/C23H23BrN2O7/c1-4-30-16-6-7-18-15(10-16)11-20(33-18)23(28)26-25-12-14-8-17(24)22(19(9-14)31-5-2)32-13-21(27)29-3/h6-12H,4-5,13H2,1-3H3,(H,26,28)/b25-12+
InChIKeySESZXYUWWMQWFR-BRJLIKDPSA-N
XLogP4.31
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 54.31
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 methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-bromo-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]acetate
CID 126194635
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191404
N-[(E)-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193317
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 21169840
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191324
N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193366
N-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193149
N-[(E)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126339267
N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193862
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6108133
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126341657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 126191355) is methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)c(OCC(=O)OC)c(OCC)c3)cc2c1.
What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is SESZXYUWWMQWFR-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H23BrN2O7/c1-4-30-16-6-7-18-15(10-16)11-20(33-18)23(28)26-25-12-14-8-17(24)22(19(9-14)31-5-2)32-13-21(27)29-3/h6-12H,4-5,13H2,1-3H3,(H,26,28)/b25-12+.
What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 519.35 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126191355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).