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

C28H28FNO5 — CID 110077634

IUPAC2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1
InChIInChI=1S/C28H28FNO5/c1-18(31)30-28(2)15-24(20-11-13-21(29)14-12-20)35-25(16-28)23-10-6-9-22(19-7-4-3-5-8-19)27(23)34-17-26(32)33/h3-14,24-25H,15-17H2,1-2H3,(H,30,31)(H,32,33)/t24-,25+,28-/m0/s1
InChIKeyGYSKTSPIMSRNMP-OARDWFSCSA-N
MW477.53 g/mol
LogP5.44
Rot. Bonds7

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

2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid (PubChem CID 110077634) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid
PubChem CID110077634
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1
InChIInChI=1S/C28H28FNO5/c1-18(31)30-28(2)15-24(20-11-13-21(29)14-12-20)35-25(16-28)23-10-6-9-22(19-7-4-3-5-8-19)27(23)34-17-26(32)33/h3-14,24-25H,15-17H2,1-2H3,(H,30,31)(H,32,33)/t24-,25+,28-/m0/s1
InChIKeyGYSKTSPIMSRNMP-OARDWFSCSA-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,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid (CID 110077634) is 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid is CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid?
The InChIKey is GYSKTSPIMSRNMP-OARDWFSCSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-18(31)30-28(2)15-24(20-11-13-21(29)14-12-20)35-25(16-28)23-10-6-9-22(19-7-4-3-5-8-19)27(23)34-17-26(32)33/h3-14,24-25H,15-17H2,1-2H3,(H,30,31)(H,32,33)/t24-,25+,28-/m0/s1.
What are the key properties of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid?
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-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,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid is sourced from PubChem (CID 110077634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).