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

C26H33N3O5 — CID 87284657

IUPAC4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
SMILES[H]/N=C1/c2cc(OCC)ccc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-5-33-18-9-8-16-14-29(25(28)19(16)13-18)15-21(30)17-11-20(26(2,3)4)24(32)22(12-17)34-10-6-7-23(27)31/h8-9,11-13,28,32H,5-7,10,14-15H2,1-4H3,(H2,27,31)/b28-25-
InChIKeyAWFJSKCNDQWBFA-FVDSYPCUSA-N
MW467.57 g/mol
LogP3.76
Rot. Bonds10

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

4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide (PubChem CID 87284657) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide.

Molecular Properties

Compound Name4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
PubChem CID87284657
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
SMILES[H]/N=C1/c2cc(OCC)ccc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-5-33-18-9-8-16-14-29(25(28)19(16)13-18)15-21(30)17-11-20(26(2,3)4)24(32)22(12-17)34-10-6-7-23(27)31/h8-9,11-13,28,32H,5-7,10,14-15H2,1-4H3,(H2,27,31)/b28-25-
InChIKeyAWFJSKCNDQWBFA-FVDSYPCUSA-N
XLogP3.76
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide?
The IUPAC name of 4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide (CID 87284657) is 4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide.
What is the SMILES notation for 4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide?
The canonical SMILES for 4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide is [H]/N=C1/c2cc(OCC)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-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide?
The InChIKey is AWFJSKCNDQWBFA-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-33-18-9-8-16-14-29(25(28)19(16)13-18)15-21(30)17-11-20(26(2,3)4)24(32)22(12-17)34-10-6-7-23(27)31/h8-9,11-13,28,32H,5-7,10,14-15H2,1-4H3,(H2,27,31)/b28-25-.
What are the key properties of 4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide?
4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide has a molecular weight of 467.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide is sourced from PubChem (CID 87284657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).