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

C28H28FNO5 — CID 110077645

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

2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid (PubChem CID 110077645) 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]-6-phenylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid
• PubChem CID: 110077645
• Molecular Formula: C28H28FNO5
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.20
• IUPAC Name: 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid
• SMILES: CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cccc(-c3ccccc3)c2OCC(=O)O)C1
• InChI: 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
• InChIKey: GYSKTSPIMSRNMP-BXTSTYNKSA-N
• XLogP: 5.44
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid?

The IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid (CID 110077645) is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid?

The canonical SMILES for 2-[2-[(2R,4R,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,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid?

The InChIKey is GYSKTSPIMSRNMP-BXTSTYNKSA-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,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid?

2-[2-[(2R,4R,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,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-6-phenylphenoxy]acetic acid is sourced from PubChem (CID 110077645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).