(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid

C28H30F2O5 — CID 149255052

IUPAC(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@H](O)CC(=O)O)c3)cc2C(F)C(C)(C)C)c1
InChIInChI=1S/C28H30F2O5/c1-28(2,3)27(30)23-12-17(8-10-21(23)22-14-19(34-4)9-11-24(22)29)16-35-20-7-5-6-18(13-20)25(31)15-26(32)33/h5-14,25,27,31H,15-16H2,1-4H3,(H,32,33)/t25-,27?/m1/s1
InChIKeyXOCQKXHQJHZIKP-CSMDKSQMSA-N
MW484.54 g/mol
LogP6.65
Rot. Bonds9

About (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid

(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid (PubChem CID 149255052) has the molecular formula C28H30F2O5 and a molecular weight of 484.54 g/mol. Its IUPAC name is (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
PubChem CID149255052
Molecular FormulaC28H30F2O5
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc([C@H](O)CC(=O)O)c3)cc2C(F)C(C)(C)C)c1
InChIInChI=1S/C28H30F2O5/c1-28(2,3)27(30)23-12-17(8-10-21(23)22-14-19(34-4)9-11-24(22)29)16-35-20-7-5-6-18(13-20)25(31)15-26(32)33/h5-14,25,27,31H,15-16H2,1-4H3,(H,32,33)/t25-,27?/m1/s1
InChIKeyXOCQKXHQJHZIKP-CSMDKSQMSA-N
XLogP6.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 71018601
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
(3S)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 67431649
(3R)-4-(1-ethylcyclopropyl)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 67432452
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
CID 143788866
(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
CID 67431532
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane
CID 158028435
[(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid
CID 156844181
(3S)-5-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-methylpentanoic acid
CID 70834991

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid (CID 149255052) is (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc([C@H](O)CC(=O)O)c3)cc2C(F)C(C)(C)C)c1.
What is the InChIKey of (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The InChIKey is XOCQKXHQJHZIKP-CSMDKSQMSA-N. The full InChI is InChI=1S/C28H30F2O5/c1-28(2,3)27(30)23-12-17(8-10-21(23)22-14-19(34-4)9-11-24(22)29)16-35-20-7-5-6-18(13-20)25(31)15-26(32)33/h5-14,25,27,31H,15-16H2,1-4H3,(H,32,33)/t25-,27?/m1/s1.
What are the key properties of (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid has a molecular weight of 484.54 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 149255052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).