5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide

C23H23N3O5 — CID 6874281

IUPAC5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C23H23N3O5/c1-23(2,3)17-6-10-19(11-7-17)30-15-20-12-13-21(31-20)22(27)25-24-14-16-4-8-18(9-5-16)26(28)29/h4-14H,15H2,1-3H3,(H,25,27)/b24-14+
InChIKeyNKKGZBZLLXDORD-ZVHZXABRSA-N
MW421.45 g/mol
LogP4.83
Rot. Bonds7

About 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide

5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide (PubChem CID 6874281) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide
PubChem CID6874281
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C23H23N3O5/c1-23(2,3)17-6-10-19(11-7-17)30-15-20-12-13-21(31-20)22(27)25-24-14-16-4-8-18(9-5-16)26(28)29/h4-14H,15H2,1-3H3,(H,25,27)/b24-14+
InChIKeyNKKGZBZLLXDORD-ZVHZXABRSA-N
XLogP4.83
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide (CID 6874281) is 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide is CC(C)(C)c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is NKKGZBZLLXDORD-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-23(2,3)17-6-10-19(11-7-17)30-15-20-12-13-21(31-20)22(27)25-24-14-16-4-8-18(9-5-16)26(28)29/h4-14H,15H2,1-3H3,(H,25,27)/b24-14+.
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide?
5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 6874281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).