methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate

C25H25N3O7 — CID 19660225

IUPACmethyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C25H25N3O7/c1-4-33-22-13-17(7-11-20(22)34-15-19-10-12-21(35-19)25(31)32-3)14-26-28-24(30)23(29)27-18-8-5-16(2)6-9-18/h5-14H,4,15H2,1-3H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyDHJUSYOAOHQRNT-VULFUBBASA-N
MW479.49 g/mol
LogP3.44
Rot. Bonds9

About methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 19660225) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID19660225
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Namemethyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(C(=O)OC)o1
InChIInChI=1S/C25H25N3O7/c1-4-33-22-13-17(7-11-20(22)34-15-19-10-12-21(35-19)25(31)32-3)14-26-28-24(30)23(29)27-18-8-5-16(2)6-9-18/h5-14H,4,15H2,1-3H3,(H,27,29)(H,28,30)/b26-14+
InChIKeyDHJUSYOAOHQRNT-VULFUBBASA-N
XLogP3.44
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19660242
methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
methyl 5-[[4-[(E)-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
CID 16553494
N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8902393
N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 8932041
methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9014367
methyl 5-[[2-ethoxy-4-[(Z)-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 40834705
N-[(2S)-butan-2-yl]-N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8902430
N'-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 8902389
N-(3,4-dimethylphenyl)-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 171981257
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 3371098
N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126180410

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate (CID 19660225) is methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate is CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is DHJUSYOAOHQRNT-VULFUBBASA-N. The full InChI is InChI=1S/C25H25N3O7/c1-4-33-22-13-17(7-11-20(22)34-15-19-10-12-21(35-19)25(31)32-3)14-26-28-24(30)23(29)27-18-8-5-16(2)6-9-18/h5-14H,4,15H2,1-3H3,(H,27,29)(H,28,30)/b26-14+.
What are the key properties of methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-ethoxy-4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 19660225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).