methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate

C27H29FO4 — CID 145499211

IUPACmethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(O)ccc3F)c2)cc1
InChIInChI=1S/C27H29FO4/c1-27(2,3)24-12-7-19(15-22(24)23-16-20(29)9-13-25(23)28)17-32-21-10-5-18(6-11-21)8-14-26(30)31-4/h5-7,9-13,15-16,29H,8,14,17H2,1-4H3
InChIKeyOCDVEYNOFDOSFG-UHFFFAOYSA-N
MW436.52 g/mol
LogP6.18
Rot. Bonds7

About methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate

methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 145499211) has the molecular formula C27H29FO4 and a molecular weight of 436.52 g/mol. Its IUPAC name is methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate
PubChem CID145499211
Molecular FormulaC27H29FO4
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Namemethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(O)ccc3F)c2)cc1
InChIInChI=1S/C27H29FO4/c1-27(2,3)24-12-7-19(15-22(24)23-16-20(29)9-13-25(23)28)17-32-21-10-5-18(6-11-21)8-14-26(30)31-4/h5-7,9-13,15-16,29H,8,14,17H2,1-4H3
InChIKeyOCDVEYNOFDOSFG-UHFFFAOYSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499210
methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate
CID 76589019
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 (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 90842010
1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-ynoic acid;methyl (3R)-3-(4-hydroxyphenyl)hex-4-ynoate
CID 158916587
(3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoic acid;methyl (3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-ynoate
CID 158871467
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
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
1-tert-butyl-4-(chloromethyl)-2-(2-fluoro-5-methoxyphenyl)benzene;ethyl (E,3R)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate;ethyl (E,3R)-3-(4-hydroxyphenyl)hex-4-enoate
CID 161313966
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate (CID 145499211) is methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(O)ccc3F)c2)cc1.
What is the InChIKey of methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is OCDVEYNOFDOSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO4/c1-27(2,3)24-12-7-19(15-22(24)23-16-20(29)9-13-25(23)28)17-32-21-10-5-18(6-11-21)8-14-26(30)31-4/h5-7,9-13,15-16,29H,8,14,17H2,1-4H3.
What are the key properties of methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate?
methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 436.52 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 145499211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).