(2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid

C27H18Cl2O4 — CID 10299285

IUPAC(2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1c(Cl)cc(-c2cccc3oc4ccccc4c23)cc1Cl
InChIInChI=1S/C27H18Cl2O4/c28-20-14-17(18-10-6-12-23-25(18)19-9-4-5-11-22(19)32-23)15-21(29)26(20)33-24(27(30)31)13-16-7-2-1-3-8-16/h1-12,14-15,24H,13H2,(H,30,31)/t24-/m1/s1
InChIKeyBUWQOSPLLBPKOK-XMMPIXPASA-N
MW477.34 g/mol
LogP7.63
Rot. Bonds6

About (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid

(2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid (PubChem CID 10299285) has the molecular formula C27H18Cl2O4 and a molecular weight of 477.34 g/mol. Its IUPAC name is (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid
PubChem CID10299285
Molecular FormulaC27H18Cl2O4
Molecular Weight477.34 g/mol
Exact Mass476.06
IUPAC Name(2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1c(Cl)cc(-c2cccc3oc4ccccc4c23)cc1Cl
InChIInChI=1S/C27H18Cl2O4/c28-20-14-17(18-10-6-12-23-25(18)19-9-4-5-11-22(19)32-23)15-21(29)26(20)33-24(27(30)31)13-16-7-2-1-3-8-16/h1-12,14-15,24H,13H2,(H,30,31)/t24-/m1/s1
InChIKeyBUWQOSPLLBPKOK-XMMPIXPASA-N
XLogP7.63
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid (CID 10299285) is (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)Oc1c(Cl)cc(-c2cccc3oc4ccccc4c23)cc1Cl.
What is the InChIKey of (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid?
The InChIKey is BUWQOSPLLBPKOK-XMMPIXPASA-N. The full InChI is InChI=1S/C27H18Cl2O4/c28-20-14-17(18-10-6-12-23-25(18)19-9-4-5-11-22(19)32-23)15-21(29)26(20)33-24(27(30)31)13-16-7-2-1-3-8-16/h1-12,14-15,24H,13H2,(H,30,31)/t24-/m1/s1.
What are the key properties of (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid?
(2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid has a molecular weight of 477.34 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,6-dichloro-4-dibenzofuran-1-ylphenoxy)-3-phenylpropanoic acid is sourced from PubChem (CID 10299285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).