(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol

C27H32FNO5 — CID 126572852

IUPAC(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol
SMILESCOc1ccc(F)c(-c2onc(COc3cccc([C@@H](CCO)C4CC4)c3)c2OCC(C)C)c1
InChIInChI=1S/C27H32FNO5/c1-17(2)15-33-27-25(29-34-26(27)23-14-20(31-3)9-10-24(23)28)16-32-21-6-4-5-19(13-21)22(11-12-30)18-7-8-18/h4-6,9-10,13-14,17-18,22,30H,7-8,11-12,15-16H2,1-3H3/t22-/m0/s1
InChIKeyOGSXHBVVQBVRRS-QFIPXVFZSA-N
MW469.55 g/mol
LogP5.98
Rot. Bonds12

About (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol (PubChem CID 126572852) has the molecular formula C27H32FNO5 and a molecular weight of 469.55 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol
PubChem CID126572852
Molecular FormulaC27H32FNO5
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol
SMILESCOc1ccc(F)c(-c2onc(COc3cccc([C@@H](CCO)C4CC4)c3)c2OCC(C)C)c1
InChIInChI=1S/C27H32FNO5/c1-17(2)15-33-27-25(29-34-26(27)23-14-20(31-3)9-10-24(23)28)16-32-21-6-4-5-19(13-21)22(11-12-30)18-7-8-18/h4-6,9-10,13-14,17-18,22,30H,7-8,11-12,15-16H2,1-3H3/t22-/m0/s1
InChIKeyOGSXHBVVQBVRRS-QFIPXVFZSA-N
XLogP5.98
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methoxy]-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid;sulfane
CID 158045196
methyl 3-[3-[[4-cyclobutyloxy-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]-3-cyclopropylpropanoate
CID 126584410
methyl (3S)-3-cyclopropyl-3-[3-[[4-[(3,3-dimethylcyclobutyl)methoxy]-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoate
CID 126576888
(3R)-3-[3-[[4-cyclobutyloxy-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]butanoic acid
CID 126584489
3-[3-[[4-(cyclopropylmethoxy)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 145258981
3-cyclopropylsulfanyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-phenyl-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 126589559
methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate
CID 118645828
3-bromo-5-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)pyrazine
CID 118649635
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 126585653
3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796
(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-3-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645375
3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645365

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol (CID 126572852) is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol is COc1ccc(F)c(-c2onc(COc3cccc([C@@H](CCO)C4CC4)c3)c2OCC(C)C)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol?
The InChIKey is OGSXHBVVQBVRRS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32FNO5/c1-17(2)15-33-27-25(29-34-26(27)23-14-20(31-3)9-10-24(23)28)16-32-21-6-4-5-19(13-21)22(11-12-30)18-7-8-18/h4-6,9-10,13-14,17-18,22,30H,7-8,11-12,15-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol?
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol has a molecular weight of 469.55 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropoxy)-1,2-oxazol-3-yl]methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 126572852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).