5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide

C22H19N3O6 — CID 135688419

IUPAC5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIInChI=1S/C22H19N3O6/c26-20-8-5-17(25(28)29)10-16(20)12-23-24-22(27)21-9-7-19(31-21)13-30-18-6-4-14-2-1-3-15(14)11-18/h4-12,26H,1-3,13H2,(H,24,27)/b23-12+
InChIKeyKECLCPYFZQPJQX-FSJBWODESA-N
MW421.41 g/mol
LogP3.72
Rot. Bonds7

About 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide

5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide (PubChem CID 135688419) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide
PubChem CID135688419
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(COc2ccc3c(c2)CCC3)o1
InChIInChI=1S/C22H19N3O6/c26-20-8-5-17(25(28)29)10-16(20)12-23-24-22(27)21-9-7-19(31-21)13-30-18-6-4-14-2-1-3-15(14)11-18/h4-12,26H,1-3,13H2,(H,24,27)/b23-12+
InChIKeyKECLCPYFZQPJQX-FSJBWODESA-N
XLogP3.72
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-N'-{4-nitrobenzylidene}-2-furohydrazide
CID 6874281
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(3-hydroxyphenyl)methylideneamino]furan-2-carboxamide
CID 6874799
N'-{3-nitrobenzylidene}naphtho[2,1-b]furan-2-carbohydrazide
CID 9564854
N'-{3-nitrobenzylidene}-5-[(2-methoxy-4-propylphenoxy)methyl]-2-furohydrazide
CID 6874283
N'-(2,5-dimethoxybenzylidene)-5-({2-nitro-4-methylphenoxy}methyl)-2-furohydrazide
CID 5433225
N-[(E)-[2-ethyl-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyleneamino]-5-nitro-benzofuran-2-carboxamide
CID 57398263
N-[(E)-[5-methoxy-2-methyl-4-[(4-nitrophenyl)methoxy]phenyl]methyleneamino]-5-nitro-benzofuran-2-carboxamide
CID 57401685
N'-(2-Hydroxy-5-nitrobenzylidene)-2-furohydrazide
CID 135643037
N-[(3-nitrophenyl)methylideneamino]-2-benzo[e]benzofurancarboxamide
CID 1231181
N'~2~,N'~5~-bis{2-hydroxy-5-nitrobenzylidene}-2,5-furandicarbohydrazide
CID 135533756
N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 125910789
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 125912040

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide (CID 135688419) is 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(COc2ccc3c(c2)CCC3)o1.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is KECLCPYFZQPJQX-FSJBWODESA-N. The full InChI is InChI=1S/C22H19N3O6/c26-20-8-5-17(25(28)29)10-16(20)12-23-24-22(27)21-9-7-19(31-21)13-30-18-6-4-14-2-1-3-15(14)11-18/h4-12,26H,1-3,13H2,(H,24,27)/b23-12+.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide?
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 135688419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).