(4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C26H23F2NO3 — CID 137499204

IUPAC(4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@@H](/C=C/c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N1C(=O)O
InChIInChI=1S/C26H23F2NO3/c1-26(2)29(25(30)31)24(16-32-26)12-3-17-13-20(18-4-8-22(27)9-5-18)15-21(14-17)19-6-10-23(28)11-7-19/h3-15,24H,16H2,1-2H3,(H,30,31)/b12-3+/t24-/m1/s1
InChIKeyDUYHUXNCXUSXSU-KOGVQQCSSA-N
MW435.47 g/mol
LogP6.43
Rot. Bonds4

About (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 137499204) has the molecular formula C26H23F2NO3 and a molecular weight of 435.47 g/mol. Its IUPAC name is (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID137499204
Molecular FormulaC26H23F2NO3
Molecular Weight435.47 g/mol
Exact Mass435.16
IUPAC Name(4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@@H](/C=C/c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N1C(=O)O
InChIInChI=1S/C26H23F2NO3/c1-26(2)29(25(30)31)24(16-32-26)12-3-17-13-20(18-4-8-22(27)9-5-18)15-21(14-17)19-6-10-23(28)11-7-19/h3-15,24H,16H2,1-2H3,(H,30,31)/b12-3+/t24-/m1/s1
InChIKeyDUYHUXNCXUSXSU-KOGVQQCSSA-N
XLogP6.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 137499204) is (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@@H](/C=C/c2cc(-c3ccc(F)cc3)cc(-c3ccc(F)cc3)c2)N1C(=O)O.
What is the InChIKey of (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is DUYHUXNCXUSXSU-KOGVQQCSSA-N. The full InChI is InChI=1S/C26H23F2NO3/c1-26(2)29(25(30)31)24(16-32-26)12-3-17-13-20(18-4-8-22(27)9-5-18)15-21(14-17)19-6-10-23(28)11-7-19/h3-15,24H,16H2,1-2H3,(H,30,31)/b12-3+/t24-/m1/s1.
What are the key properties of (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 435.47 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E)-2-[3,5-bis(4-fluorophenyl)phenyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 137499204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).