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

C26H22N2O6 — CID 126195933

IUPAC4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)cc2c1
InChIInChI=1S/C26H22N2O6/c1-2-32-22-11-12-23-20(13-22)14-24(34-23)25(29)28-27-15-17-5-9-21(10-6-17)33-16-18-3-7-19(8-4-18)26(30)31/h3-15H,2,16H2,1H3,(H,28,29)(H,30,31)/b27-15+
InChIKeyNESANQLQVHWLPV-JFLMPSFJSA-N
MW458.47 g/mol
LogP4.87
Rot. Bonds9

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

4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126195933) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID126195933
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)cc2c1
InChIInChI=1S/C26H22N2O6/c1-2-32-22-11-12-23-20(13-22)14-24(34-23)25(29)28-27-15-17-5-9-21(10-6-17)33-16-18-3-7-19(8-4-18)26(30)31/h3-15H,2,16H2,1H3,(H,28,29)(H,30,31)/b27-15+
InChIKeyNESANQLQVHWLPV-JFLMPSFJSA-N
XLogP4.87
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.87
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

4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126194050
5-ethoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126197301
4-[[2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-6-iodophenoxy]methyl]benzoic acid
CID 126194331
5-ethoxy-N-[(E)-(4-phenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193263
5-ethoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126192788
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193686
5-ethoxy-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193245
5-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028187
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
5-ethoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126194492
5-bromo-N-[(Z)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 6160019

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid (CID 126195933) is 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)cc2c1.
What is the InChIKey of 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is NESANQLQVHWLPV-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-2-32-22-11-12-23-20(13-22)14-24(34-23)25(29)28-27-15-17-5-9-21(10-6-17)33-16-18-3-7-19(8-4-18)26(30)31/h3-15H,2,16H2,1H3,(H,28,29)(H,30,31)/b27-15+.
What are the key properties of 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 458.47 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126195933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).