[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C21H17N3O6 — CID 19660610

IUPAC[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C21H17N3O6/c1-28-16-10-6-15(7-11-16)23-19(25)20(26)24-22-13-14-4-8-17(9-5-14)30-21(27)18-3-2-12-29-18/h2-13H,1H3,(H,23,25)(H,24,26)/b22-13+
InChIKeyDOSVJWXDGYMMNW-LPYMAVHISA-N
MW407.38 g/mol
LogP2.60
Rot. Bonds6

About [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 19660610) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID19660610
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C21H17N3O6/c1-28-16-10-6-15(7-11-16)23-19(25)20(26)24-22-13-14-4-8-17(9-5-14)30-21(27)18-3-2-12-29-18/h2-13H,1H3,(H,23,25)(H,24,26)/b22-13+
InChIKeyDOSVJWXDGYMMNW-LPYMAVHISA-N
XLogP2.60
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[2-(2,5-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 2013433
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51060821
[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(carbamoylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 869858
N'-[(E)-(4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 135583538
4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6896328
N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 94833180
[2-[(E)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 19661038
[4-[[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4187456
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 51060643
[4-[[(2-methylfuran-3-carbonyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5240816
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 19660610) is [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1.
What is the InChIKey of [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is DOSVJWXDGYMMNW-LPYMAVHISA-N. The full InChI is InChI=1S/C21H17N3O6/c1-28-16-10-6-15(7-11-16)23-19(25)20(26)24-22-13-14-4-8-17(9-5-14)30-21(27)18-3-2-12-29-18/h2-13H,1H3,(H,23,25)(H,24,26)/b22-13+.
What are the key properties of [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 19660610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).