4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide

C26H33BrFN3O5 — CID 87842491

IUPAC4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
SMILESBr.[H]/N=C1/c2c(F)cc(OCC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H32FN3O5.BrH/c1-5-34-17-9-16-13-30(25(29)23(16)19(27)12-17)14-20(31)15-10-18(26(2,3)4)24(33)21(11-15)35-8-6-7-22(28)32;/h9-12,29,33H,5-8,13-14H2,1-4H3,(H2,28,32);1H/b29-25-;
InChIKeyDXGYGQLPIQUUGG-PKPTZPFZSA-N
MW566.47 g/mol
LogP4.47
Rot. Bonds10

About 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide

4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide (PubChem CID 87842491) has the molecular formula C26H33BrFN3O5 and a molecular weight of 566.47 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide.

Molecular Properties

Compound Name4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
PubChem CID87842491
Molecular FormulaC26H33BrFN3O5
Molecular Weight566.47 g/mol
Exact Mass565.16
IUPAC Name4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide
SMILESBr.[H]/N=C1/c2c(F)cc(OCC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H32FN3O5.BrH/c1-5-34-17-9-16-13-30(25(29)23(16)19(27)12-17)14-20(31)15-10-18(26(2,3)4)24(33)21(11-15)35-8-6-7-22(28)32;/h9-12,29,33H,5-8,13-14H2,1-4H3,(H2,28,32);1H/b29-25-;
InChIKeyDXGYGQLPIQUUGG-PKPTZPFZSA-N
XLogP4.47
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.47
LogP ≤ 54.47
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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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-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284098
4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide
CID 67137341
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
2-[1-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid
CID 87284033
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride
CID 87283738
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide
CID 87284386
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-ethoxy-3-imino-1H-isoindol-2-yl)ethanone
CID 87283705
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
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4,6-diethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87843901

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide?
The IUPAC name of 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide (CID 87842491) is 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide.
What is the SMILES notation for 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide?
The canonical SMILES for 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide is Br.[H]/N=C1/c2c(F)cc(OCC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide?
The InChIKey is DXGYGQLPIQUUGG-PKPTZPFZSA-N. The full InChI is InChI=1S/C26H32FN3O5.BrH/c1-5-34-17-9-16-13-30(25(29)23(16)19(27)12-17)14-20(31)15-10-18(26(2,3)4)24(33)21(11-15)35-8-6-7-22(28)32;/h9-12,29,33H,5-8,13-14H2,1-4H3,(H2,28,32);1H/b29-25-;.
What are the key properties of 4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide?
4-[3-tert-butyl-5-[2-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide has a molecular weight of 566.47 g/mol, XLogP of 4.47, 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-(6-ethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide;hydrobromide is sourced from PubChem (CID 87842491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).