2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid

C23H26FNO5 — CID 110166298

IUPAC2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(C)cc2OCC(=O)O)C1
InChIInChI=1S/C23H26FNO5/c1-14-4-9-18(19(10-14)29-13-22(27)28)21-12-23(3,25-15(2)26)11-20(30-21)16-5-7-17(24)8-6-16/h4-10,20-21H,11-13H2,1-3H3,(H,25,26)(H,27,28)/t20-,21+,23-/m0/s1
InChIKeyZSNBEQKDNVUKMU-XJUOHMSHSA-N
MW415.46 g/mol
LogP4.09
Rot. Bonds6

About 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid

2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid (PubChem CID 110166298) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
PubChem CID110166298
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(C)cc2OCC(=O)O)C1
InChIInChI=1S/C23H26FNO5/c1-14-4-9-18(19(10-14)29-13-22(27)28)21-12-23(3,25-15(2)26)11-20(30-21)16-5-7-17(24)8-6-16/h4-10,20-21H,11-13H2,1-3H3,(H,25,26)(H,27,28)/t20-,21+,23-/m0/s1
InChIKeyZSNBEQKDNVUKMU-XJUOHMSHSA-N
XLogP4.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.09
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]-5-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid (CID 110166298) is 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid is CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(C)cc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
The InChIKey is ZSNBEQKDNVUKMU-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-14-4-9-18(19(10-14)29-13-22(27)28)21-12-23(3,25-15(2)26)11-20(30-21)16-5-7-17(24)8-6-16/h4-10,20-21H,11-13H2,1-3H3,(H,25,26)(H,27,28)/t20-,21+,23-/m0/s1.
What are the key properties of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid?
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-5-methylphenoxy]acetic acid has a molecular weight of 415.46 g/mol, XLogP of 4.09, 6 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]-5-methylphenoxy]acetic acid is sourced from PubChem (CID 110166298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).