3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate

C53H58F2N2O8 — CID 158233522

IUPAC3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate
SMILESCOC(=O)CCc1ccnc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.COc1ccc(F)c(-c2ccc(COc3cc(CCC(=O)O)ccn3)cc2C(C)(C)C)c1
InChIInChI=1S/C27H30FNO4.C26H28FNO4/c1-27(2,3)23-14-19(6-9-21(23)22-16-20(31-4)8-10-24(22)28)17-33-25-15-18(12-13-29-25)7-11-26(30)32-5;1-26(2,3)22-13-18(5-8-20(22)21-15-19(31-4)7-9-23(21)27)16-32-24-14-17(11-12-28-24)6-10-25(29)30/h6,8-10,12-16H,7,11,17H2,1-5H3;5,7-9,11-15H,6,10,16H2,1-4H3,(H,29,30)
InChIKeyGERFRYNPORFEBZ-UHFFFAOYSA-N
MW889.05 g/mol
LogP11.67
Rot. Bonds16

About 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate

3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate (PubChem CID 158233522) has the molecular formula C53H58F2N2O8 and a molecular weight of 889.05 g/mol. Its IUPAC name is 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate.

Molecular Properties

Compound Name3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate
PubChem CID158233522
Molecular FormulaC53H58F2N2O8
Molecular Weight889.05 g/mol
Exact Mass888.42
IUPAC Name3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate
SMILESCOC(=O)CCc1ccnc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.COc1ccc(F)c(-c2ccc(COc3cc(CCC(=O)O)ccn3)cc2C(C)(C)C)c1
InChIInChI=1S/C27H30FNO4.C26H28FNO4/c1-27(2,3)23-14-19(6-9-21(23)22-16-20(31-4)8-10-24(22)28)17-33-25-15-18(12-13-29-25)7-11-26(30)32-5;1-26(2,3)22-13-18(5-8-20(22)21-15-19(31-4)7-9-23(21)27)16-32-24-14-17(11-12-28-24)6-10-25(29)30/h6,8-10,12-16H,7,11,17H2,1-5H3;5,7-9,11-15H,6,10,16H2,1-4H3,(H,29,30)
InChIKeyGERFRYNPORFEBZ-UHFFFAOYSA-N
XLogP11.67
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.05
LogP ≤ 511.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate with MolForge

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Related Compounds

2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
CID 158698688
methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590839
2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;methyl 2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate;methyl 2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 160808415
methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499211
ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499210
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
CID 68632168
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
CID 143789478
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788456
(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
CID 67431532
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate?
The IUPAC name of 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate (CID 158233522) is 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate.
What is the SMILES notation for 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate?
The canonical SMILES for 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate is COC(=O)CCc1ccnc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.COc1ccc(F)c(-c2ccc(COc3cc(CCC(=O)O)ccn3)cc2C(C)(C)C)c1.
What is the InChIKey of 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate?
The InChIKey is GERFRYNPORFEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4.C26H28FNO4/c1-27(2,3)23-14-19(6-9-21(23)22-16-20(31-4)8-10-24(22)28)17-33-25-15-18(12-13-29-25)7-11-26(30)32-5;1-26(2,3)22-13-18(5-8-20(22)21-15-19(31-4)7-9-23(21)27)16-32-24-14-17(11-12-28-24)6-10-25(29)30/h6,8-10,12-16H,7,11,17H2,1-5H3;5,7-9,11-15H,6,10,16H2,1-4H3,(H,29,30).
What are the key properties of 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate?
3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate has a molecular weight of 889.05 g/mol, XLogP of 11.67, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate is sourced from PubChem (CID 158233522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).