2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid

C21H22FNO5 — CID 110166476

IUPAC2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid
SMILESCC(=O)N[C@H]1C[C@@H](c2ccccc2)O[C@@H](c2ccc(F)cc2OCC(=O)O)C1
InChIInChI=1S/C21H22FNO5/c1-13(24)23-16-10-18(14-5-3-2-4-6-14)28-20(11-16)17-8-7-15(22)9-19(17)27-12-21(25)26/h2-9,16,18,20H,10-12H2,1H3,(H,23,24)(H,25,26)/t16-,18-,20+/m0/s1
InChIKeyNXIJHSRVZKMRKB-XKGZKEIXSA-N
MW387.41 g/mol
LogP3.39
Rot. Bonds6

About 2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid

2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid (PubChem CID 110166476) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid
PubChem CID110166476
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid
SMILESCC(=O)N[C@H]1C[C@@H](c2ccccc2)O[C@@H](c2ccc(F)cc2OCC(=O)O)C1
InChIInChI=1S/C21H22FNO5/c1-13(24)23-16-10-18(14-5-3-2-4-6-14)28-20(11-16)17-8-7-15(22)9-19(17)27-12-21(25)26/h2-9,16,18,20H,10-12H2,1H3,(H,23,24)(H,25,26)/t16-,18-,20+/m0/s1
InChIKeyNXIJHSRVZKMRKB-XKGZKEIXSA-N
XLogP3.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.39
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-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid (CID 110166476) is 2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid is CC(=O)N[C@H]1C[C@@H](c2ccccc2)O[C@@H](c2ccc(F)cc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid?
The InChIKey is NXIJHSRVZKMRKB-XKGZKEIXSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-13(24)23-16-10-18(14-5-3-2-4-6-14)28-20(11-16)17-8-7-15(22)9-19(17)27-12-21(25)26/h2-9,16,18,20H,10-12H2,1H3,(H,23,24)(H,25,26)/t16-,18-,20+/m0/s1.
What are the key properties of 2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid?
2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid has a molecular weight of 387.41 g/mol, XLogP of 3.39, 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-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid is sourced from PubChem (CID 110166476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).