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

C28H31FO5 — CID 71018601

IUPAC(3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
SMILESCO[C@@H](c1cc(COc2cccc([C@H](O)CC(=O)O)c2)ccc1-c1ccccc1F)C(C)(C)C
InChIInChI=1S/C28H31FO5/c1-28(2,3)27(33-4)23-14-18(12-13-21(23)22-10-5-6-11-24(22)29)17-34-20-9-7-8-19(15-20)25(30)16-26(31)32/h5-15,25,27,30H,16-17H2,1-4H3,(H,31,32)/t25-,27+/m1/s1
InChIKeyIHYDSSSBJUWEBJ-VPUSJEBWSA-N
MW466.55 g/mol
LogP6.31
Rot. Bonds9

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

(3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid (PubChem CID 71018601) has the molecular formula C28H31FO5 and a molecular weight of 466.55 g/mol. Its IUPAC name is (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
PubChem CID71018601
Molecular FormulaC28H31FO5
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name(3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
SMILESCO[C@@H](c1cc(COc2cccc([C@H](O)CC(=O)O)c2)ccc1-c1ccccc1F)C(C)(C)C
InChIInChI=1S/C28H31FO5/c1-28(2,3)27(33-4)23-14-18(12-13-21(23)22-10-5-6-11-24(22)29)17-34-20-9-7-8-19(15-20)25(30)16-26(31)32/h5-15,25,27,30H,16-17H2,1-4H3,(H,31,32)/t25-,27+/m1/s1
InChIKeyIHYDSSSBJUWEBJ-VPUSJEBWSA-N
XLogP6.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
[(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
(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
(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
CID 143788866
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
[(2S)-2-[3-[[4-bromo-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-2-hydroxyethyl]-methyl-oxophosphanium
CID 156844141
(3R)-3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 153244025
3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788456
2-[(1R)-6-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]-1-methyl-2,3-dihydroinden-1-yl]acetic acid
CID 70970436

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid (CID 71018601) is (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid is CO[C@@H](c1cc(COc2cccc([C@H](O)CC(=O)O)c2)ccc1-c1ccccc1F)C(C)(C)C.
What is the InChIKey of (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
The InChIKey is IHYDSSSBJUWEBJ-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H31FO5/c1-28(2,3)27(33-4)23-14-18(12-13-21(23)22-10-5-6-11-24(22)29)17-34-20-9-7-8-19(15-20)25(30)16-26(31)32/h5-15,25,27,30H,16-17H2,1-4H3,(H,31,32)/t25-,27+/m1/s1.
What are the key properties of (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid?
(3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid has a molecular weight of 466.55 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 71018601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).