2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid

C33H28F3NO6 — CID 67105404

IUPAC2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid
SMILESC[C@H]1[C@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1Oc1cc(CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C33H28F3NO6/c1-21-31(24-10-6-3-7-11-24)43-32(40)37(21)19-25-18-26(33(34,35)36)13-15-27(25)42-29-16-23(17-30(38)39)12-14-28(29)41-20-22-8-4-2-5-9-22/h2-16,18,21,31H,17,19-20H2,1H3,(H,38,39)/t21-,31+/m0/s1
InChIKeyDAGGRNLOBBPXBL-JCOAXYOVSA-N
MW591.58 g/mol
LogP7.79
Rot. Bonds10

About 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid

2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid (PubChem CID 67105404) has the molecular formula C33H28F3NO6 and a molecular weight of 591.58 g/mol. Its IUPAC name is 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid
PubChem CID67105404
Molecular FormulaC33H28F3NO6
Molecular Weight591.58 g/mol
Exact Mass591.19
IUPAC Name2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid
SMILESC[C@H]1[C@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1Oc1cc(CC(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C33H28F3NO6/c1-21-31(24-10-6-3-7-11-24)43-32(40)37(21)19-25-18-26(33(34,35)36)13-15-27(25)42-29-16-23(17-30(38)39)12-14-28(29)41-20-22-8-4-2-5-9-22/h2-16,18,21,31H,17,19-20H2,1H3,(H,38,39)/t21-,31+/m0/s1
InChIKeyDAGGRNLOBBPXBL-JCOAXYOVSA-N
XLogP7.79
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.58
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid (CID 67105404) is 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid is C[C@H]1[C@H](c2ccccc2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1Oc1cc(CC(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid?
The InChIKey is DAGGRNLOBBPXBL-JCOAXYOVSA-N. The full InChI is InChI=1S/C33H28F3NO6/c1-21-31(24-10-6-3-7-11-24)43-32(40)37(21)19-25-18-26(33(34,35)36)13-15-27(25)42-29-16-23(17-30(38)39)12-14-28(29)41-20-22-8-4-2-5-9-22/h2-16,18,21,31H,17,19-20H2,1H3,(H,38,39)/t21-,31+/m0/s1.
What are the key properties of 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid?
2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid has a molecular weight of 591.58 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid is sourced from PubChem (CID 67105404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).