N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide

C22H25N3O6 — CID 162652149

IUPACN-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCC(=O)NO)cc3C2)c(O)cc1O
InChIInChI=1S/C22H25N3O6/c1-12(2)16-8-17(19(27)9-18(16)26)22(30)25-10-13-3-4-15(7-14(13)11-25)23-20(28)5-6-21(29)24-31/h3-4,7-9,12,26-27,31H,5-6,10-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyHWHOXINBNOJDGW-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.60
Rot. Bonds6

About N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide

N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide (PubChem CID 162652149) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide.

Molecular Properties

Compound NameN-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide
PubChem CID162652149
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC NameN-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCC(=O)NO)cc3C2)c(O)cc1O
InChIInChI=1S/C22H25N3O6/c1-12(2)16-8-17(19(27)9-18(16)26)22(30)25-10-13-3-4-15(7-14(13)11-25)23-20(28)5-6-21(29)24-31/h3-4,7-9,12,26-27,31H,5-6,10-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyHWHOXINBNOJDGW-UHFFFAOYSA-N
XLogP2.60
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552490
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate
CID 54767296
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-hydroxypiperidin-4-yl)methanone
CID 24937229
(2,5-dihydroxy-4-propan-2-ylphenyl)-(5-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-5-ium-2-yl)methanone
CID 176552287
ethane;(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone
CID 176552286
[5-[4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butylamino]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 123751004
[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 58245989
[5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 143655168

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide?
The IUPAC name of N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide (CID 162652149) is N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide.
What is the SMILES notation for N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide?
The canonical SMILES for N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide is CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCC(=O)NO)cc3C2)c(O)cc1O.
What is the InChIKey of N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide?
The InChIKey is HWHOXINBNOJDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-12(2)16-8-17(19(27)9-18(16)26)22(30)25-10-13-3-4-15(7-14(13)11-25)23-20(28)5-6-21(29)24-31/h3-4,7-9,12,26-27,31H,5-6,10-11H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide?
N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide has a molecular weight of 427.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide is sourced from PubChem (CID 162652149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).