3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C20H15N3O7 — CID 3939353

IUPAC3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(COc1ccccc1[N+](=O)[O-])NN=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C20H15N3O7/c24-19(12-29-18-7-2-1-6-16(18)23(27)28)22-21-11-15-8-9-17(30-15)13-4-3-5-14(10-13)20(25)26/h1-11H,12H2,(H,22,24)(H,25,26)
InChIKeyKFVHAKJPTHRPEC-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.08
Rot. Bonds8

About 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3939353) has the molecular formula C20H15N3O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3939353
Molecular FormulaC20H15N3O7
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(COc1ccccc1[N+](=O)[O-])NN=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C20H15N3O7/c24-19(12-29-18-7-2-1-6-16(18)23(27)28)22-21-11-15-8-9-17(30-15)13-4-3-5-14(10-13)20(25)26/h1-11H,12H2,(H,22,24)(H,25,26)
InChIKeyKFVHAKJPTHRPEC-UHFFFAOYSA-N
XLogP3.08
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_furan_E(1)', '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

2-(2-nitrophenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6871801
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970
2-naphthalen-2-yloxy-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1237523
2-(2-phenylphenoxy)-N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 50929981
2-(4-chlorophenoxy)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 7035809
3-[5-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 1104271
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
2-(2-nitrophenyl)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 124551697
2-(2-chlorophenoxy)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 6894973
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332460
[4-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 1165546

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3939353) is 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(COc1ccccc1[N+](=O)[O-])NN=Cc1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is KFVHAKJPTHRPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O7/c24-19(12-29-18-7-2-1-6-16(18)23(27)28)22-21-11-15-8-9-17(30-15)13-4-3-5-14(10-13)20(25)26/h1-11H,12H2,(H,22,24)(H,25,26).
What are the key properties of 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 409.35 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3939353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).