3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid

C29H33FO4 — CID 74437751

IUPAC3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1
InChIInChI=1S/C29H33FO4/c1-6-20(16-28(31)32)21-8-7-9-23(15-21)34-18-19-10-12-24(26(14-19)29(2,3)4)25-17-22(33-5)11-13-27(25)30/h7-15,17,20H,6,16,18H2,1-5H3,(H,31,32)
InChIKeyHUGCGGRRMLWFCI-UHFFFAOYSA-N
MW464.58 g/mol
LogP7.35
Rot. Bonds9

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

3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid (PubChem CID 74437751) has the molecular formula C29H33FO4 and a molecular weight of 464.58 g/mol. Its IUPAC name is 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
PubChem CID74437751
Molecular FormulaC29H33FO4
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC Name3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1
InChIInChI=1S/C29H33FO4/c1-6-20(16-28(31)32)21-8-7-9-23(15-21)34-18-19-10-12-24(26(14-19)29(2,3)4)25-17-22(33-5)11-13-27(25)30/h7-15,17,20H,6,16,18H2,1-5H3,(H,31,32)
InChIKeyHUGCGGRRMLWFCI-UHFFFAOYSA-N
XLogP7.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-4-methylpent-4-enoic acid
CID 76598822
(E,3S)-3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hept-4-enoic acid
CID 67431532
(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid
CID 67430306
(3S)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;(3R)-3-[3-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid;methane
CID 161258805
(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
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
CID 163477253
(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
(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 71018651
(3R)-3-[3-[[3-(1-azido-2-methylpropan-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 176653292
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid?
The IUPAC name of 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid (CID 74437751) is 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid is CCC(CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.
What is the InChIKey of 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid?
The InChIKey is HUGCGGRRMLWFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO4/c1-6-20(16-28(31)32)21-8-7-9-23(15-21)34-18-19-10-12-24(26(14-19)29(2,3)4)25-17-22(33-5)11-13-27(25)30/h7-15,17,20H,6,16,18H2,1-5H3,(H,31,32).
What are the key properties of 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid?
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid has a molecular weight of 464.58 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid is sourced from PubChem (CID 74437751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).