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

C30H32FNO7 — CID 110077638

IUPAC2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid
SMILESC[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(OCc3ccccc3)ccc2OCC(=O)O)C1
InChIInChI=1S/C30H32FNO7/c1-30(32-28(34)13-14-33)16-26(21-7-9-22(31)10-8-21)39-27(17-30)24-15-23(11-12-25(24)38-19-29(35)36)37-18-20-5-3-2-4-6-20/h2-12,15,26-27,33H,13-14,16-19H2,1H3,(H,32,34)(H,35,36)/t26-,27+,30-/m0/s1
InChIKeyIYESESMIXDYFNV-DURBRWELSA-N
MW537.58 g/mol
LogP4.72
Rot. Bonds11

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

2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid (PubChem CID 110077638) has the molecular formula C30H32FNO7 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid
PubChem CID110077638
Molecular FormulaC30H32FNO7
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid
SMILESC[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(OCc3ccccc3)ccc2OCC(=O)O)C1
InChIInChI=1S/C30H32FNO7/c1-30(32-28(34)13-14-33)16-26(21-7-9-22(31)10-8-21)39-27(17-30)24-15-23(11-12-25(24)38-19-29(35)36)37-18-20-5-3-2-4-6-20/h2-12,15,26-27,33H,13-14,16-19H2,1H3,(H,32,34)(H,35,36)/t26-,27+,30-/m0/s1
InChIKeyIYESESMIXDYFNV-DURBRWELSA-N
XLogP4.72
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-phenylmethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid (CID 110077638) is 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid is C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(OCc3ccccc3)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-phenylmethoxyphenoxy]acetic acid?
The InChIKey is IYESESMIXDYFNV-DURBRWELSA-N. The full InChI is InChI=1S/C30H32FNO7/c1-30(32-28(34)13-14-33)16-26(21-7-9-22(31)10-8-21)39-27(17-30)24-15-23(11-12-25(24)38-19-29(35)36)37-18-20-5-3-2-4-6-20/h2-12,15,26-27,33H,13-14,16-19H2,1H3,(H,32,34)(H,35,36)/t26-,27+,30-/m0/s1.
What are the key properties of 2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid?
2-[2-[(2R,4S,6S)-6-(4-fluorophenyl)-4-(3-hydroxypropanoylamino)-4-methyloxan-2-yl]-4-phenylmethoxyphenoxy]acetic acid has a molecular weight of 537.58 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenylmethoxyphenoxy]acetic acid is sourced from PubChem (CID 110077638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).