4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide

C28H37N3O4 — CID 87284098

IUPAC4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
SMILES[H]/N=C1/c2cc(C(C)(C)C)ccc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H37N3O4/c1-27(2,3)19-10-9-17-15-31(26(30)20(17)14-19)16-22(32)18-12-21(28(4,5)6)25(34)23(13-18)35-11-7-8-24(29)33/h9-10,12-14,30,34H,7-8,11,15-16H2,1-6H3,(H2,29,33)/b30-26-
InChIKeyBOTXSERHCUTMCF-BXVZCJGGSA-N
MW479.62 g/mol
LogP4.66
Rot. Bonds8

About 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide

4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide (PubChem CID 87284098) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide.

Molecular Properties

Compound Name4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
PubChem CID87284098
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
SMILES[H]/N=C1/c2cc(C(C)(C)C)ccc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H37N3O4/c1-27(2,3)19-10-9-17-15-31(26(30)20(17)14-19)16-22(32)18-12-21(28(4,5)6)25(34)23(13-18)35-11-7-8-24(29)33/h9-10,12-14,30,34H,7-8,11,15-16H2,1-6H3,(H2,29,33)/b30-26-
InChIKeyBOTXSERHCUTMCF-BXVZCJGGSA-N
XLogP4.66
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284657
4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide
CID 87284639
4-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-[2-(methylamino)-2-oxoethyl]-1H-isoindol-2-yl]acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
CID 87283995
4-[3-tert-butyl-5-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanoic acid;hydrobromide
CID 87283992
4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
CID 87842491
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-ethoxy-3-imino-1H-isoindol-2-yl)ethanone
CID 87283705
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide
CID 87283845
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxypropanoic acid;2,2,2-trifluoroacetic acid
CID 87283649
2-[2-[3-(4-amino-4-oxobutoxy)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
CID 67138377
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
CID 87283613
(E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide
CID 87283749
2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide
CID 87283894

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide?
The IUPAC name of 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide (CID 87284098) is 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide.
What is the SMILES notation for 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide?
The canonical SMILES for 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide is [H]/N=C1/c2cc(C(C)(C)C)ccc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide?
The InChIKey is BOTXSERHCUTMCF-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-27(2,3)19-10-9-17-15-31(26(30)20(17)14-19)16-22(32)18-12-21(28(4,5)6)25(34)23(13-18)35-11-7-8-24(29)33/h9-10,12-14,30,34H,7-8,11,15-16H2,1-6H3,(H2,29,33)/b30-26-.
What are the key properties of 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide?
4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide has a molecular weight of 479.62 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide is sourced from PubChem (CID 87284098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).