2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid

C28H28FNO5 — CID 110077639

IUPAC2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1
InChIInChI=1S/C28H28FNO5/c1-18(31)30-28(2)15-25(20-8-11-22(29)12-9-20)35-26(16-28)23-14-21(19-6-4-3-5-7-19)10-13-24(23)34-17-27(32)33/h3-14,25-26H,15-17H2,1-2H3,(H,30,31)(H,32,33)/t25-,26+,28+/m0/s1
InChIKeyGJLXDZXRAWUOOY-ZRRKCSAHSA-N
MW477.53 g/mol
LogP5.44
Rot. Bonds7

About 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid

2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid (PubChem CID 110077639) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
PubChem CID110077639
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1
InChIInChI=1S/C28H28FNO5/c1-18(31)30-28(2)15-25(20-8-11-22(29)12-9-20)35-26(16-28)23-14-21(19-6-4-3-5-7-19)10-13-24(23)34-17-27(32)33/h3-14,25-26H,15-17H2,1-2H3,(H,30,31)(H,32,33)/t25-,26+,28+/m0/s1
InChIKeyGJLXDZXRAWUOOY-ZRRKCSAHSA-N
XLogP5.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid (CID 110077639) is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid is CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid?
The InChIKey is GJLXDZXRAWUOOY-ZRRKCSAHSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-18(31)30-28(2)15-25(20-8-11-22(29)12-9-20)35-26(16-28)23-14-21(19-6-4-3-5-7-19)10-13-24(23)34-17-27(32)33/h3-14,25-26H,15-17H2,1-2H3,(H,30,31)(H,32,33)/t25-,26+,28+/m0/s1.
What are the key properties of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid?
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid has a molecular weight of 477.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid is sourced from PubChem (CID 110077639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).