2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid

C28H32O6S — CID 172807686

IUPAC2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)cc1)C(=O)O
InChIInChI=1S/C28H32O6S/c1-20-16-26(33-14-5-15-35(3,31)32)17-21(2)28(20)24-7-4-6-23(18-24)19-34-25-11-8-22(9-12-25)10-13-27(29)30/h4,6-9,11-12,16-18H,5,10,13-15,19H2,1-3H3,(H,29,30)/i13D2
InChIKeyRSXJQNUGUUZVQR-KLTYLHELSA-N
MW498.64 g/mol
LogP5.38
Rot. Bonds12

About 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid

2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 172807686) has the molecular formula C28H32O6S and a molecular weight of 498.64 g/mol. Its IUPAC name is 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID172807686
Molecular FormulaC28H32O6S
Molecular Weight498.64 g/mol
Exact Mass498.20
IUPAC Name2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)cc1)C(=O)O
InChIInChI=1S/C28H32O6S/c1-20-16-26(33-14-5-15-35(3,31)32)17-21(2)28(20)24-7-4-6-23(18-24)19-34-25-11-8-22(9-12-25)10-13-27(29)30/h4,6-9,11-12,16-18H,5,10,13-15,19H2,1-3H3,(H,29,30)/i13D2
InChIKeyRSXJQNUGUUZVQR-KLTYLHELSA-N
XLogP5.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 172807686) is 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid is [2H]C([2H])(Cc1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)cc1)C(=O)O.
What is the InChIKey of 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is RSXJQNUGUUZVQR-KLTYLHELSA-N. The full InChI is InChI=1S/C28H32O6S/c1-20-16-26(33-14-5-15-35(3,31)32)17-21(2)28(20)24-7-4-6-23(18-24)19-34-25-11-8-22(9-12-25)10-13-27(29)30/h4,6-9,11-12,16-18H,5,10,13-15,19H2,1-3H3,(H,29,30)/i13D2.
What are the key properties of 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid?
2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 498.64 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-3-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 172807686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).