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

C20H17BrN2O6 — CID 126193553

IUPAC2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)ccc3OCC(=O)O)cc2c1
InChIInChI=1S/C20H17BrN2O6/c1-2-27-15-4-6-17-12(8-15)9-18(29-17)20(26)23-22-10-13-7-14(21)3-5-16(13)28-11-19(24)25/h3-10H,2,11H2,1H3,(H,23,26)(H,24,25)/b22-10+
InChIKeyOSGWBVIOSHHONQ-LSHDLFTRSA-N
MW461.27 g/mol
LogP3.82
Rot. Bonds8

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

2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126193553) has the molecular formula C20H17BrN2O6 and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126193553
Molecular FormulaC20H17BrN2O6
Molecular Weight461.27 g/mol
Exact Mass460.03
IUPAC Name2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)ccc3OCC(=O)O)cc2c1
InChIInChI=1S/C20H17BrN2O6/c1-2-27-15-4-6-17-12(8-15)9-18(29-17)20(26)23-22-10-13-7-14(21)3-5-16(13)28-11-19(24)25/h3-10H,2,11H2,1H3,(H,23,26)(H,24,25)/b22-10+
InChIKeyOSGWBVIOSHHONQ-LSHDLFTRSA-N
XLogP3.82
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 53.82
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126341664
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131353
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
5-ethoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126194492
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
5-bromo-N-[(Z)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126107454
methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 3744871
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
methyl 2-[2-[(Z)-[(5-bromo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 5433413
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126193553) is 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Br)ccc3OCC(=O)O)cc2c1.
What is the InChIKey of 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is OSGWBVIOSHHONQ-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H17BrN2O6/c1-2-27-15-4-6-17-12(8-15)9-18(29-17)20(26)23-22-10-13-7-14(21)3-5-16(13)28-11-19(24)25/h3-10H,2,11H2,1H3,(H,23,26)(H,24,25)/b22-10+.
What are the key properties of 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 461.27 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126193553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).