3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide

C23H16FN3O5 — CID 135555625

IUPAC3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide
SMILESO=C(COc1cccc(F)c1)/N=N/C(=O)c1cccc(-n2c(O)c3ccccc3c2O)c1
InChIInChI=1S/C23H16FN3O5/c24-15-6-4-8-17(12-15)32-13-20(28)25-26-21(29)14-5-3-7-16(11-14)27-22(30)18-9-1-2-10-19(18)23(27)31/h1-12,30-31H,13H2/b26-25+
InChIKeyLGLJNVXMPBXNNU-OCEACIFDSA-N
MW433.40 g/mol
LogP4.38
Rot. Bonds5

About 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide

3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide (PubChem CID 135555625) has the molecular formula C23H16FN3O5 and a molecular weight of 433.40 g/mol. Its IUPAC name is 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide.

Molecular Properties

Compound Name3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide
PubChem CID135555625
Molecular FormulaC23H16FN3O5
Molecular Weight433.40 g/mol
Exact Mass433.11
IUPAC Name3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide
SMILESO=C(COc1cccc(F)c1)/N=N/C(=O)c1cccc(-n2c(O)c3ccccc3c2O)c1
InChIInChI=1S/C23H16FN3O5/c24-15-6-4-8-17(12-15)32-13-20(28)25-26-21(29)14-5-3-7-16(11-14)27-22(30)18-9-1-2-10-19(18)23(27)31/h1-12,30-31H,13H2/b26-25+
InChIKeyLGLJNVXMPBXNNU-OCEACIFDSA-N
XLogP4.38
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide?
The IUPAC name of 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide (CID 135555625) is 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide.
What is the SMILES notation for 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide?
The canonical SMILES for 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide is O=C(COc1cccc(F)c1)/N=N/C(=O)c1cccc(-n2c(O)c3ccccc3c2O)c1.
What is the InChIKey of 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide?
The InChIKey is LGLJNVXMPBXNNU-OCEACIFDSA-N. The full InChI is InChI=1S/C23H16FN3O5/c24-15-6-4-8-17(12-15)32-13-20(28)25-26-21(29)14-5-3-7-16(11-14)27-22(30)18-9-1-2-10-19(18)23(27)31/h1-12,30-31H,13H2/b26-25+.
What are the key properties of 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide?
3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide has a molecular weight of 433.40 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxyisoindol-2-yl)-N-[2-(3-fluorophenoxy)acetyl]iminobenzamide is sourced from PubChem (CID 135555625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).