2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide

C20H18FN3O4 — CID 2667331

IUPAC2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3F)cc2c1O
InChIInChI=1S/C20H18FN3O4/c1-2-3-10-24-19(27)13-9-8-12(11-15(13)20(24)28)17(25)22-23-18(26)14-6-4-5-7-16(14)21/h4-9,11,27-28H,2-3,10H2,1H3/b23-22+
InChIKeyFXAJDAGWNHAZGV-GHVJWSGMSA-N
MW383.38 g/mol
LogP4.42
Rot. Bonds5

About 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide

2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 2667331) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID2667331
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3F)cc2c1O
InChIInChI=1S/C20H18FN3O4/c1-2-3-10-24-19(27)13-9-8-12(11-15(13)20(24)28)17(25)22-23-18(26)14-6-4-5-7-16(14)21/h4-9,11,27-28H,2-3,10H2,1H3/b23-22+
InChIKeyFXAJDAGWNHAZGV-GHVJWSGMSA-N
XLogP4.42
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 973451
1,3-dioxo-2-propyl-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1293875
3-(2-benzyl-1,3-dioxoisoindolin-5-yl)-N-hydroxyacrylamide
CID 135424818
N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135894110
(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide
CID 135906531
(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 135906532
(E)-3-[1,3-dihydroxy-2-[[4-(hydroxymethyl)phenyl]methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184410
(E)-3-[1,3-dihydroxy-2-[(1S)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184411
(E)-3-[1,3-dihydroxy-2-[(1R)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184412
N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
2-benzyl-1,3-dihydroxy-N-oxoisoindole-5-carboxamide
CID 135906528
1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide
CID 135735427

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide (CID 2667331) is 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide is CCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3F)cc2c1O.
What is the InChIKey of 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is FXAJDAGWNHAZGV-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H18FN3O4/c1-2-3-10-24-19(27)13-9-8-12(11-15(13)20(24)28)17(25)22-23-18(26)14-6-4-5-7-16(14)21/h4-9,11,27-28H,2-3,10H2,1H3/b23-22+.
What are the key properties of 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide?
2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 383.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 2667331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).