3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

C38H41FO5 — CID 76598921

IUPAC3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C(OCc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C38H41FO5/c1-38(2,3)37(44-23-25-9-6-5-7-10-25)34-19-26(13-17-31(34)33-21-29(42-4)16-18-35(33)39)24-43-30-12-8-11-28(20-30)32(22-36(40)41)27-14-15-27/h5-13,16-21,27,32,37H,14-15,22-24H2,1-4H3,(H,40,41)
InChIKeyGWTKHWJKVVJLCO-UHFFFAOYSA-N
MW596.74 g/mol
LogP9.35
Rot. Bonds13

About 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 76598921) has the molecular formula C38H41FO5 and a molecular weight of 596.74 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID76598921
Molecular FormulaC38H41FO5
Molecular Weight596.74 g/mol
Exact Mass596.29
IUPAC Name3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C(OCc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C38H41FO5/c1-38(2,3)37(44-23-25-9-6-5-7-10-25)34-19-26(13-17-31(34)33-21-29(42-4)16-18-35(33)39)24-43-30-12-8-11-28(20-30)32(22-36(40)41)27-14-15-27/h5-13,16-21,27,32,37H,14-15,22-24H2,1-4H3,(H,40,41)
InChIKeyGWTKHWJKVVJLCO-UHFFFAOYSA-N
XLogP9.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176653292
(3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
(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-(3,3-dimethyloxan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598961
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
CID 143789135
(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-[[4-(2-fluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 71018601
1-[5-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)phenyl]-1-cyclopropyl-N,N-dimethylmethanamine;methyl (3S)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[3-[cyclopropyl(dimethylamino)methyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate;methyl (3R)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate
CID 161165932
3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[2-(4-hexyltriazol-1-yl)propan-2-yl]phenyl]methoxy]phenyl]propanoic acid
CID 174201391
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
(3S)-3-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[1-(4-hexyltriazol-1-yl)-2-methylpropan-2-yl]phenyl]methoxy]phenyl]propanoic acid
CID 170654390

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 76598921) is 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C(OCc2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is GWTKHWJKVVJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FO5/c1-38(2,3)37(44-23-25-9-6-5-7-10-25)34-19-26(13-17-31(34)33-21-29(42-4)16-18-35(33)39)24-43-30-12-8-11-28(20-30)32(22-36(40)41)27-14-15-27/h5-13,16-21,27,32,37H,14-15,22-24H2,1-4H3,(H,40,41).
What are the key properties of 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 596.74 g/mol, XLogP of 9.35, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[3-(2,2-dimethyl-1-phenylmethoxypropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 76598921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).