(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

C22H27NO3 — CID 176552490

IUPAC(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(C(C)(C)C)cc3C2)c(O)cc1O
InChIInChI=1S/C22H27NO3/c1-13(2)17-9-18(20(25)10-19(17)24)21(26)23-11-14-6-7-16(22(3,4)5)8-15(14)12-23/h6-10,13,24-25H,11-12H2,1-5H3
InChIKeyGREPXCOAIARTIJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.67
Rot. Bonds2

About (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone

(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (PubChem CID 176552490) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
PubChem CID176552490
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(C(C)(C)C)cc3C2)c(O)cc1O
InChIInChI=1S/C22H27NO3/c1-13(2)17-9-18(20(25)10-19(17)24)21(26)23-11-14-6-7-16(22(3,4)5)8-15(14)12-23/h6-10,13,24-25H,11-12H2,1-5H3
InChIKeyGREPXCOAIARTIJ-UHFFFAOYSA-N
XLogP4.67
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
(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
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-N'-hydroxybutanediamide
CID 162652149
[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-hydroxypiperidin-4-yl)methanone
CID 24937229
(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(4-methylpiperazin-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methanone
CID 143655111
ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate
CID 54767296
(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
(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 143655097
tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate
CID 156808286

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The IUPAC name of (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone (CID 176552490) is (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone.
What is the SMILES notation for (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The canonical SMILES for (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(C(C)(C)C)cc3C2)c(O)cc1O.
What is the InChIKey of (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
The InChIKey is GREPXCOAIARTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13(2)17-9-18(20(25)10-19(17)24)21(26)23-11-14-6-7-16(22(3,4)5)8-15(14)12-23/h6-10,13,24-25H,11-12H2,1-5H3.
What are the key properties of (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone?
(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone has a molecular weight of 353.46 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone is sourced from PubChem (CID 176552490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).