3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

C18H17NO3 — CID 163322451

IUPAC3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/i1D3,2D2
InChIKeyAYDXAULLCROVIT-ZBJDZAJPSA-N
MW300.37 g/mol
LogP3.43
Rot. Bonds5

About 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid (PubChem CID 163322451) has the molecular formula C18H17NO3 and a molecular weight of 300.37 g/mol. Its IUPAC name is 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
PubChem CID163322451
Molecular FormulaC18H17NO3
Molecular Weight300.37 g/mol
Exact Mass300.15
IUPAC Name3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/i1D3,2D2
InChIKeyAYDXAULLCROVIT-ZBJDZAJPSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The IUPAC name of 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid (CID 163322451) is 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The canonical SMILES for 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid is [2H]C([2H])([2H])C([2H])([2H])C(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The InChIKey is AYDXAULLCROVIT-ZBJDZAJPSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)/i1D3,2D2.
What are the key properties of 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid has a molecular weight of 300.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentadeuterio-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 163322451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).