2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide

C21H20FN3O5 — CID 135588871

IUPAC2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccccc3F)cc2c1O
InChIInChI=1S/C21H20FN3O5/c1-2-3-10-25-20(28)14-9-8-13(11-15(14)21(25)29)19(27)24-23-18(26)12-30-17-7-5-4-6-16(17)22/h4-9,11,28-29H,2-3,10,12H2,1H3/b24-23+
InChIKeyHWXZKTRAMXFZIW-WCWDXBQESA-N
MW413.41 g/mol
LogP4.19
Rot. Bonds7

About 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide

2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 135588871) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID135588871
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccccc3F)cc2c1O
InChIInChI=1S/C21H20FN3O5/c1-2-3-10-25-20(28)14-9-8-13(11-15(14)21(25)29)19(27)24-23-18(26)12-30-17-7-5-4-6-16(17)22/h4-9,11,28-29H,2-3,10,12H2,1H3/b24-23+
InChIKeyHWXZKTRAMXFZIW-WCWDXBQESA-N
XLogP4.19
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.19
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 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide (CID 135588871) is 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide is CCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)COc3ccccc3F)cc2c1O.
What is the InChIKey of 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is HWXZKTRAMXFZIW-WCWDXBQESA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-2-3-10-25-20(28)14-9-8-13(11-15(14)21(25)29)19(27)24-23-18(26)12-30-17-7-5-4-6-16(17)22/h4-9,11,28-29H,2-3,10,12H2,1H3/b24-23+.
What are the key properties of 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide?
2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 413.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 135588871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).