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

C30H35FO6 — CID 143788456

IUPAC3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOCC(C)(C)C(OC)c1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C30H35FO6/c1-30(2,19-34-3)29(36-5)26-16-21(9-12-24(26)25-17-22(35-4)11-13-27(25)31)18-37-23-8-6-7-20(15-23)10-14-28(32)33/h6-9,11-13,15-17,29H,10,14,18-19H2,1-5H3,(H,32,33)
InChIKeyYZBJROGXOAGZNK-UHFFFAOYSA-N
MW510.60 g/mol
LogP6.46
Rot. Bonds13

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

3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 143788456) has the molecular formula C30H35FO6 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID143788456
Molecular FormulaC30H35FO6
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOCC(C)(C)C(OC)c1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C30H35FO6/c1-30(2,19-34-3)29(36-5)26-16-21(9-12-24(26)25-17-22(35-4)11-13-27(25)31)18-37-23-8-6-7-20(15-23)10-14-28(32)33/h6-9,11-13,15-17,29H,10,14,18-19H2,1-5H3,(H,32,33)
InChIKeyYZBJROGXOAGZNK-UHFFFAOYSA-N
XLogP6.46
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
CID 143789478
3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789065
(3S)-5-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-methylpentanoic acid
CID 70834991
(3R)-3-[3-[[3-[(1R)-1,2-dimethoxy-2-methylpropyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]-3-hydroxypropanoic acid
CID 143788866
cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
[(2S)-2-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propyl]-methylphosphinic acid
CID 156844181
cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 143789115
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996624
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
3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598921
(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 143788456) is 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is COCC(C)(C)C(OC)c1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is YZBJROGXOAGZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FO6/c1-30(2,19-34-3)29(36-5)26-16-21(9-12-24(26)25-17-22(35-4)11-13-27(25)31)18-37-23-8-6-7-20(15-23)10-14-28(32)33/h6-9,11-13,15-17,29H,10,14,18-19H2,1-5H3,(H,32,33).
What are the key properties of 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 510.60 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143788456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).