ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate

C29H33FO4 — CID 145499210

IUPACethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1
InChIInChI=1S/C29H33FO4/c1-6-33-28(31)16-10-20-7-11-22(12-8-20)34-19-21-9-14-26(29(2,3)4)24(17-21)25-18-23(32-5)13-15-27(25)30/h7-9,11-15,17-18H,6,10,16,19H2,1-5H3
InChIKeyHQIMFVNKWGIAPD-UHFFFAOYSA-N
MW464.58 g/mol
LogP6.87
Rot. Bonds9

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

ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 145499210) has the molecular formula C29H33FO4 and a molecular weight of 464.58 g/mol. Its IUPAC name is ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
PubChem CID145499210
Molecular FormulaC29H33FO4
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC Nameethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1
InChIInChI=1S/C29H33FO4/c1-6-33-28(31)16-10-20-7-11-22(12-8-20)34-19-21-9-14-26(29(2,3)4)24(17-21)25-18-23(32-5)13-15-27(25)30/h7-9,11-15,17-18H,6,10,16,19H2,1-5H3
InChIKeyHQIMFVNKWGIAPD-UHFFFAOYSA-N
XLogP6.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-hydroxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 145499211
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-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-5-methylhex-4-enoate
CID 76589019
methyl (3S)-3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 90842010
(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
(4R)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hex-5-en-2-one;(E,4S)-4-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]oct-5-en-2-one
CID 91417159
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 90018758
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
ethyl (1'S,3R)-5-[[4-tert-butyl-3-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379848
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
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
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate (CID 145499210) is ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.
What is the InChIKey of ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is HQIMFVNKWGIAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO4/c1-6-33-28(31)16-10-20-7-11-22(12-8-20)34-19-21-9-14-26(29(2,3)4)24(17-21)25-18-23(32-5)13-15-27(25)30/h7-9,11-15,17-18H,6,10,16,19H2,1-5H3.
What are the key properties of ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate?
ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 464.58 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-tert-butyl-3-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 145499210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).