2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid

C28H29F4NO6 — CID 58781013

IUPAC2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
SMILESCc1cccc(CO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(OC(F)(F)C(F)F)c4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C28H29F4NO6/c1-16-6-3-8-19(24(16)26(34)35)14-36-20-9-5-10-21(13-20)37-15-23-17(2)38-25(33-23)18-7-4-11-22(12-18)39-28(31,32)27(29)30/h3-4,6-8,11-12,20-21,27H,5,9-10,13-15H2,1-2H3,(H,34,35)/t20-,21+/m1/s1
InChIKeyPFRDIEYZVWFNLD-RTWAWAEBSA-N
MW551.53 g/mol
LogP6.94
Rot. Bonds11

About 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid

2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid (PubChem CID 58781013) has the molecular formula C28H29F4NO6 and a molecular weight of 551.53 g/mol. Its IUPAC name is 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
PubChem CID58781013
Molecular FormulaC28H29F4NO6
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
SMILESCc1cccc(CO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(OC(F)(F)C(F)F)c4)oc3C)C2)c1C(=O)O
InChIInChI=1S/C28H29F4NO6/c1-16-6-3-8-19(24(16)26(34)35)14-36-20-9-5-10-21(13-20)37-15-23-17(2)38-25(33-23)18-7-4-11-22(12-18)39-28(31,32)27(29)30/h3-4,6-8,11-12,20-21,27H,5,9-10,13-15H2,1-2H3,(H,34,35)/t20-,21+/m1/s1
InChIKeyPFRDIEYZVWFNLD-RTWAWAEBSA-N
XLogP6.94
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The IUPAC name of 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid (CID 58781013) is 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid is Cc1cccc(CO[C@@H]2CCC[C@H](OCc3nc(-c4cccc(OC(F)(F)C(F)F)c4)oc3C)C2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
The InChIKey is PFRDIEYZVWFNLD-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H29F4NO6/c1-16-6-3-8-19(24(16)26(34)35)14-36-20-9-5-10-21(13-20)37-15-23-17(2)38-25(33-23)18-7-4-11-22(12-18)39-28(31,32)27(29)30/h3-4,6-8,11-12,20-21,27H,5,9-10,13-15H2,1-2H3,(H,34,35)/t20-,21+/m1/s1.
What are the key properties of 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid?
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid has a molecular weight of 551.53 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid is sourced from PubChem (CID 58781013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).