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

C27H34BrFN2O5 — CID 67136889

IUPAC3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(CCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C27H33FN2O5.BrH/c1-6-34-21-13-18-14-30(26(29)23(18)24(28)25(21)35-7-2)15-20(31)17-9-8-16(10-11-22(32)33)19(12-17)27(3,4)5;/h8-9,12-13,29H,6-7,10-11,14-15H2,1-5H3,(H,32,33);1H/b29-26-;
InChIKeyFEASLCMDGLVWFL-DJUUNRNFSA-N
MW565.48 g/mol
LogP5.54
Rot. Bonds10

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

3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide (PubChem CID 67136889) has the molecular formula C27H34BrFN2O5 and a molecular weight of 565.48 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide.

Molecular Properties

Compound Name3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
PubChem CID67136889
Molecular FormulaC27H34BrFN2O5
Molecular Weight565.48 g/mol
Exact Mass564.16
IUPAC Name3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(CCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C27H33FN2O5.BrH/c1-6-34-21-13-18-14-30(26(29)23(18)24(28)25(21)35-7-2)15-20(31)17-9-8-16(10-11-22(32)33)19(12-17)27(3,4)5;/h8-9,12-13,29H,6-7,10-11,14-15H2,1-5H3,(H,32,33);1H/b29-26-;
InChIKeyFEASLCMDGLVWFL-DJUUNRNFSA-N
XLogP5.54
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide?
The IUPAC name of 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide (CID 67136889) is 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide.
What is the SMILES notation for 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide?
The canonical SMILES for 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(CCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide?
The InChIKey is FEASLCMDGLVWFL-DJUUNRNFSA-N. The full InChI is InChI=1S/C27H33FN2O5.BrH/c1-6-34-21-13-18-14-30(26(29)23(18)24(28)25(21)35-7-2)15-20(31)17-9-8-16(10-11-22(32)33)19(12-17)27(3,4)5;/h8-9,12-13,29H,6-7,10-11,14-15H2,1-5H3,(H,32,33);1H/b29-26-;.
What are the key properties of 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide?
3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide has a molecular weight of 565.48 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide is sourced from PubChem (CID 67136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).