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

C23H26FNO5 — CID 110166301

IUPAC2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)ccc2OCC(=O)O)C1
InChIInChI=1S/C23H26FNO5/c1-14-4-9-19(29-13-22(27)28)18(10-14)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
InChIKeyHEGHKISXYGDLEX-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]-4-methylphenoxy]acetic acid

2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid (PubChem CID 110166301) 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]-4-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid
PubChem CID110166301
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]-4-methylphenoxy]acetic acid
SMILESCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)ccc2OCC(=O)O)C1
InChIInChI=1S/C23H26FNO5/c1-14-4-9-19(29-13-22(27)28)18(10-14)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
InChIKeyHEGHKISXYGDLEX-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

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

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Related Compounds

CID 110077629
CID 110077629
CID 110077631
CID 110077631
CID 110077634
CID 110077634
CID 110077637
CID 110077637
CID 110077638
CID 110077638
CID 110077639
CID 110077639
CID 110077642
CID 110077642
CID 110077645
CID 110077645
CID 110077646
CID 110077646
CID 110077649
CID 110077649
CID 110155037
CID 110155037
CID 110155042
CID 110155042

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid (CID 110166301) is 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid is CC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)ccc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-methylphenoxy]acetic acid?
The InChIKey is HEGHKISXYGDLEX-XJUOHMSHSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-14-4-9-19(29-13-22(27)28)18(10-14)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]-4-methylphenoxy]acetic acid?
2-[2-[(2R,4S,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4-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]-4-methylphenoxy]acetic acid is sourced from PubChem (CID 110166301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).