(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid

C30H35FO4 — CID 67430306

IUPAC(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1cccc(O[C@@H](C)c2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1
InChIInChI=1S/C30H35FO4/c1-7-20(17-29(32)33)22-9-8-10-24(15-22)35-19(2)21-11-13-25(27(16-21)30(3,4)5)26-18-23(34-6)12-14-28(26)31/h8-16,18-20H,7,17H2,1-6H3,(H,32,33)/t19-,20+/m0/s1
InChIKeyGVCAZSXRICCHBE-VQTJNVASSA-N
MW478.60 g/mol
LogP7.91
Rot. Bonds9

About (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid

(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid (PubChem CID 67430306) has the molecular formula C30H35FO4 and a molecular weight of 478.60 g/mol. Its IUPAC name is (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid
PubChem CID67430306
Molecular FormulaC30H35FO4
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1cccc(O[C@@H](C)c2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1
InChIInChI=1S/C30H35FO4/c1-7-20(17-29(32)33)22-9-8-10-24(15-22)35-19(2)21-11-13-25(27(16-21)30(3,4)5)26-18-23(34-6)12-14-28(26)31/h8-16,18-20H,7,17H2,1-6H3,(H,32,33)/t19-,20+/m0/s1
InChIKeyGVCAZSXRICCHBE-VQTJNVASSA-N
XLogP7.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 57.91
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]pentanoic acid
CID 74437751
(3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid
CID 67431528
(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
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
3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
CID 112501948
(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)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]butanoic acid
CID 68986163
2-tert-butyl-4-[(1S)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;2-tert-butyl-4-[(1R)-1-chloroethyl]-1-(2-fluoro-5-methoxyphenyl)benzene;(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol;(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethanol
CID 160758926
(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-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
CID 163477253

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid (CID 67430306) is (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1cccc(O[C@@H](C)c2ccc(-c3cc(OC)ccc3F)c(C(C)(C)C)c2)c1.
What is the InChIKey of (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid?
The InChIKey is GVCAZSXRICCHBE-VQTJNVASSA-N. The full InChI is InChI=1S/C30H35FO4/c1-7-20(17-29(32)33)22-9-8-10-24(15-22)35-19(2)21-11-13-25(27(16-21)30(3,4)5)26-18-23(34-6)12-14-28(26)31/h8-16,18-20H,7,17H2,1-6H3,(H,32,33)/t19-,20+/m0/s1.
What are the key properties of (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid?
(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid has a molecular weight of 478.60 g/mol, XLogP of 7.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid is sourced from PubChem (CID 67430306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).