3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid

C41H40FN3O6 — CID 70028925

IUPAC3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCc2ccccc2OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc(CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C41H40FN3O6/c42-32-12-13-35-37(26-32)51-43-39(35)31-16-18-44(19-17-31)21-22-50-36-8-4-1-5-30(36)11-9-27-23-28(10-14-38(46)47)25-29(24-27)15-20-45-40(48)33-6-2-3-7-34(33)41(45)49/h1-8,12-13,23-26,31H,9-11,14-22H2,(H,46,47)
InChIKeyGLBILRAKMRLPCR-UHFFFAOYSA-N
MW689.78 g/mol
LogP6.87
Rot. Bonds14

About 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid

3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid (PubChem CID 70028925) has the molecular formula C41H40FN3O6 and a molecular weight of 689.78 g/mol. Its IUPAC name is 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid
PubChem CID70028925
Molecular FormulaC41H40FN3O6
Molecular Weight689.78 g/mol
Exact Mass689.29
IUPAC Name3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(CCc2ccccc2OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc(CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C41H40FN3O6/c42-32-12-13-35-37(26-32)51-43-39(35)31-16-18-44(19-17-31)21-22-50-36-8-4-1-5-30(36)11-9-27-23-28(10-14-38(46)47)25-29(24-27)15-20-45-40(48)33-6-2-3-7-34(33)41(45)49/h1-8,12-13,23-26,31H,9-11,14-22H2,(H,46,47)
InChIKeyGLBILRAKMRLPCR-UHFFFAOYSA-N
XLogP6.87
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid (CID 70028925) is 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid is O=C(O)CCc1cc(CCc2ccccc2OCCN2CCC(c3noc4cc(F)ccc34)CC2)cc(CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid?
The InChIKey is GLBILRAKMRLPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN3O6/c42-32-12-13-35-37(26-32)51-43-39(35)31-16-18-44(19-17-31)21-22-50-36-8-4-1-5-30(36)11-9-27-23-28(10-14-38(46)47)25-29(24-27)15-20-45-40(48)33-6-2-3-7-34(33)41(45)49/h1-8,12-13,23-26,31H,9-11,14-22H2,(H,46,47).
What are the key properties of 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid?
3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid has a molecular weight of 689.78 g/mol, XLogP of 6.87, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 70028925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).