N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide

C21H19N3O7 — CID 3313075

IUPACN'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide
SMILESCCOc1ccc(OCc2ccc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])o3)cc2)cc1
InChIInChI=1S/C21H19N3O7/c1-2-29-16-7-9-17(10-8-16)30-13-14-3-5-15(6-4-14)20(25)22-23-21(26)18-11-12-19(31-18)24(27)28/h3-12H,2,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyUZEFFVFECMPRQL-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.24
Rot. Bonds8

About N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide

N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide (PubChem CID 3313075) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide
PubChem CID3313075
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC NameN'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide
SMILESCCOc1ccc(OCc2ccc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])o3)cc2)cc1
InChIInChI=1S/C21H19N3O7/c1-2-29-16-7-9-17(10-8-16)30-13-14-3-5-15(6-4-14)20(25)22-23-21(26)18-11-12-19(31-18)24(27)28/h3-12H,2,13H2,1H3,(H,22,25)(H,23,26)
InChIKeyUZEFFVFECMPRQL-UHFFFAOYSA-N
XLogP3.24
TPSA132.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide?
The IUPAC name of N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide (CID 3313075) is N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide.
What is the SMILES notation for N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide?
The canonical SMILES for N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide is CCOc1ccc(OCc2ccc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])o3)cc2)cc1.
What is the InChIKey of N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide?
The InChIKey is UZEFFVFECMPRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-2-29-16-7-9-17(10-8-16)30-13-14-3-5-15(6-4-14)20(25)22-23-21(26)18-11-12-19(31-18)24(27)28/h3-12H,2,13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide?
N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide has a molecular weight of 425.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4-ethoxyphenoxy)methyl]benzoyl]-5-nitrofuran-2-carbohydrazide is sourced from PubChem (CID 3313075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).