2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid

C29H30FNO6 — CID 110077631

IUPAC2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
SMILESC[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1
InChIInChI=1S/C29H30FNO6/c1-29(31-27(33)13-14-32)16-25(20-7-10-22(30)11-8-20)37-26(17-29)23-15-21(19-5-3-2-4-6-19)9-12-24(23)36-18-28(34)35/h2-12,15,25-26,32H,13-14,16-18H2,1H3,(H,31,33)(H,34,35)/t25-,26+,29-/m0/s1
InChIKeyLQBCAMCQGAFJPJ-HFASVGIHSA-N
MW507.56 g/mol
LogP4.81
Rot. Bonds9

About 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid

2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid (PubChem CID 110077631) has the molecular formula C29H30FNO6 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
PubChem CID110077631
Molecular FormulaC29H30FNO6
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid
SMILESC[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1
InChIInChI=1S/C29H30FNO6/c1-29(31-27(33)13-14-32)16-25(20-7-10-22(30)11-8-20)37-26(17-29)23-15-21(19-5-3-2-4-6-19)9-12-24(23)36-18-28(34)35/h2-12,15,25-26,32H,13-14,16-18H2,1H3,(H,31,33)(H,34,35)/t25-,26+,29-/m0/s1
InChIKeyLQBCAMCQGAFJPJ-HFASVGIHSA-N
XLogP4.81
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid (CID 110077631) is 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid is C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(-c3ccccc3)ccc2OCC(=O)O)C1.
What is the InChIKey of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid?
The InChIKey is LQBCAMCQGAFJPJ-HFASVGIHSA-N. The full InChI is InChI=1S/C29H30FNO6/c1-29(31-27(33)13-14-32)16-25(20-7-10-22(30)11-8-20)37-26(17-29)23-15-21(19-5-3-2-4-6-19)9-12-24(23)36-18-28(34)35/h2-12,15,25-26,32H,13-14,16-18H2,1H3,(H,31,33)(H,34,35)/t25-,26+,29-/m0/s1.
What are the key properties of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid?
2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid has a molecular weight of 507.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylphenoxy]acetic acid is sourced from PubChem (CID 110077631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).