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

C24H28FNO5 — CID 110166409

IUPAC2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)cc(C)c2OCC(=O)O)C1
InChIInChI=1S/C24H28FNO5/c1-14-9-15(2)23(30-13-22(28)29)19(10-14)21-12-24(4,26-16(3)27)11-20(31-21)17-5-7-18(25)8-6-17/h5-10,20-21H,11-13H2,1-4H3,(H,26,27)(H,28,29)/t20-,21+,24+/m0/s1
InChIKeyIFVWDHGPDWIXCZ-YZUZCNPQSA-N
MW429.49 g/mol
LogP4.39
Rot. Bonds6

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

2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid (PubChem CID 110166409) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid
PubChem CID110166409
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid
SMILESCC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)cc(C)c2OCC(=O)O)C1
InChIInChI=1S/C24H28FNO5/c1-14-9-15(2)23(30-13-22(28)29)19(10-14)21-12-24(4,26-16(3)27)11-20(31-21)17-5-7-18(25)8-6-17/h5-10,20-21H,11-13H2,1-4H3,(H,26,27)(H,28,29)/t20-,21+,24+/m0/s1
InChIKeyIFVWDHGPDWIXCZ-YZUZCNPQSA-N
XLogP4.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid (CID 110166409) is 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid is CC(=O)N[C@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(C)cc(C)c2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid?
The InChIKey is IFVWDHGPDWIXCZ-YZUZCNPQSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-14-9-15(2)23(30-13-22(28)29)19(10-14)21-12-24(4,26-16(3)27)11-20(31-21)17-5-7-18(25)8-6-17/h5-10,20-21H,11-13H2,1-4H3,(H,26,27)(H,28,29)/t20-,21+,24+/m0/s1.
What are the key properties of 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid?
2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid has a molecular weight of 429.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4R,6S)-4-acetamido-6-(4-fluorophenyl)-4-methyloxan-2-yl]-4,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 110166409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).