ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate

C26H27N3O5 — CID 169383326

IUPACethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNc3ccccc3)cc2OCC)cc1
InChIInChI=1S/C26H27N3O5/c1-3-32-24-16-19(17-27-29-22-8-6-5-7-9-22)10-15-23(24)34-18-25(30)28-21-13-11-20(12-14-21)26(31)33-4-2/h5-17,29H,3-4,18H2,1-2H3,(H,28,30)
InChIKeyZUAMDYMEXMLHBQ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.73
Rot. Bonds11

About ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate (PubChem CID 169383326) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
PubChem CID169383326
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Nameethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNc3ccccc3)cc2OCC)cc1
InChIInChI=1S/C26H27N3O5/c1-3-32-24-16-19(17-27-29-22-8-6-5-7-9-22)10-15-23(24)34-18-25(30)28-21-13-11-20(12-14-21)26(31)33-4-2/h5-17,29H,3-4,18H2,1-2H3,(H,28,30)
InChIKeyZUAMDYMEXMLHBQ-UHFFFAOYSA-N
XLogP4.73
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[3-ethoxy-4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 4176500
N-(4-ethoxyphenyl)-2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetamide
CID 169383482
ethyl 4-[[2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 168592108
ethyl 4-[[2-[2-ethoxy-4-[[[4-(2-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4222170
N-[[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3517800
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126172656
4-[(2E)-2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 45466645
2-[(3,4-diethoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 3392833
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126341447
2-[2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenoxy]-N-phenylacetamide
CID 6489928
N-[(E)-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126270249

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate (CID 169383326) is ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccc(C=NNc3ccccc3)cc2OCC)cc1.
What is the InChIKey of ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate?
The InChIKey is ZUAMDYMEXMLHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-3-32-24-16-19(17-27-29-22-8-6-5-7-9-22)10-15-23(24)34-18-25(30)28-21-13-11-20(12-14-21)26(31)33-4-2/h5-17,29H,3-4,18H2,1-2H3,(H,28,30).
What are the key properties of ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 461.52 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 169383326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).