2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide

C26H31BrFN3O4 — CID 67137347

IUPAC2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C26H30FN3O4.BrH/c1-6-32-21-13-17-14-30(25(29)22(17)23(27)24(21)33-7-2)15-19(31)16-8-9-20(34-11-10-28)18(12-16)26(3,4)5;/h8-9,12-13,29H,6-7,11,14-15H2,1-5H3;1H/b29-25-;
InChIKeySQBDJPUCXMTKSG-PKPTZPFZSA-N
MW548.45 g/mol
LogP5.42
Rot. Bonds9

About 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide

2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide (PubChem CID 67137347) has the molecular formula C26H31BrFN3O4 and a molecular weight of 548.45 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
PubChem CID67137347
Molecular FormulaC26H31BrFN3O4
Molecular Weight548.45 g/mol
Exact Mass547.15
IUPAC Name2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C26H30FN3O4.BrH/c1-6-32-21-13-17-14-30(25(29)22(17)23(27)24(21)33-7-2)15-19(31)16-8-9-20(34-11-10-28)18(12-16)26(3,4)5;/h8-9,12-13,29H,6-7,11,14-15H2,1-5H3;1H/b29-25-;
InChIKeySQBDJPUCXMTKSG-PKPTZPFZSA-N
XLogP5.42
TPSA95.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
CID 67138494
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate
CID 25102154
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide
CID 67137972
3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
CID 67136889
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate
CID 67136926
5-[2-(1-cyano-2-methylpropan-2-yl)-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
CID 67138126
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide
CID 67138797
2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide
CID 67139615
1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67139923
methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide
CID 67138852
1-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]carbonylpyrrolidine-2-carboxylic acid
CID 91559735
5-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]pentanoic acid
CID 67137757

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide?
The IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide (CID 67137347) is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide?
The canonical SMILES for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide?
The InChIKey is SQBDJPUCXMTKSG-PKPTZPFZSA-N. The full InChI is InChI=1S/C26H30FN3O4.BrH/c1-6-32-21-13-17-14-30(25(29)22(17)23(27)24(21)33-7-2)15-19(31)16-8-9-20(34-11-10-28)18(12-16)26(3,4)5;/h8-9,12-13,29H,6-7,11,14-15H2,1-5H3;1H/b29-25-;.
What are the key properties of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide?
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide has a molecular weight of 548.45 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide is sourced from PubChem (CID 67137347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).