[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

C22H20N2O5 — CID 46502107

IUPAC[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)cc1C
InChIInChI=1S/C22H20N2O5/c1-15-8-9-18(11-16(15)2)28-14-21(25)24-23-13-17-5-3-6-19(12-17)29-22(26)20-7-4-10-27-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13+
InChIKeyBUJHHOYOPFQDIR-YDZHTSKRSA-N
MW392.41 g/mol
LogP3.64
Rot. Bonds7

About [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate

[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 46502107) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
PubChem CID46502107
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
SMILESCc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)cc1C
InChIInChI=1S/C22H20N2O5/c1-15-8-9-18(11-16(15)2)28-14-21(25)24-23-13-17-5-3-6-19(12-17)29-22(26)20-7-4-10-27-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13+
InChIKeyBUJHHOYOPFQDIR-YDZHTSKRSA-N
XLogP3.64
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 7238005
N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 4216384
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 1368799
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 71952291
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 43907026
N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[4-[2-[(2E)-2-[(3,4-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethoxy]phenoxy]acetamide
CID 89119467
2-(3,4-dimethylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 71950738
N-[(E)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126381101
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5393475
methyl 4-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 4266785
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 689639
[4-[(Z)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6258264

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate (CID 46502107) is [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is Cc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)cc1C.
What is the InChIKey of [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
The InChIKey is BUJHHOYOPFQDIR-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-15-8-9-18(11-16(15)2)28-14-21(25)24-23-13-17-5-3-6-19(12-17)29-22(26)20-7-4-10-27-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13+.
What are the key properties of [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate?
[3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 46502107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).