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

C30H35FO4 — CID 67431528

IUPAC(3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid
SMILESCOc1ccc(F)c(-c2ccc([C@@H](C)Oc3cccc([C@@H](C)C(C)C(=O)O)c3)cc2C(C)(C)C)c1
InChIInChI=1S/C30H35FO4/c1-18(19(2)29(32)33)21-9-8-10-24(15-21)35-20(3)22-11-13-25(27(16-22)30(4,5)6)26-17-23(34-7)12-14-28(26)31/h8-20H,1-7H3,(H,32,33)/t18-,19?,20+/m0/s1
InChIKeyJHMDSBDWFLTJAR-SJBAFXMYSA-N
MW478.60 g/mol
LogP7.76
Rot. Bonds8

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

(3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid (PubChem CID 67431528) has the molecular formula C30H35FO4 and a molecular weight of 478.60 g/mol. Its IUPAC name is (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid
PubChem CID67431528
Molecular FormulaC30H35FO4
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Name(3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid
SMILESCOc1ccc(F)c(-c2ccc([C@@H](C)Oc3cccc([C@@H](C)C(C)C(=O)O)c3)cc2C(C)(C)C)c1
InChIInChI=1S/C30H35FO4/c1-18(19(2)29(32)33)21-9-8-10-24(15-21)35-20(3)22-11-13-25(27(16-22)30(4,5)6)26-17-23(34-7)12-14-28(26)31/h8-20H,1-7H3,(H,32,33)/t18-,19?,20+/m0/s1
InChIKeyJHMDSBDWFLTJAR-SJBAFXMYSA-N
XLogP7.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid with MolForge

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Related Compounds

(3R)-3-[3-[(1S)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]pentanoic acid
CID 67430306
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
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
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-fluoro-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 105465807
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
3-fluoro-2-(3-methoxyphenyl)butanoic acid
CID 105465777
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
(2S,3R)-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxy-2-methylpropanoic acid
CID 157099961

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid?
The IUPAC name of (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid (CID 67431528) is (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid.
What is the SMILES notation for (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid?
The canonical SMILES for (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid is COc1ccc(F)c(-c2ccc([C@@H](C)Oc3cccc([C@@H](C)C(C)C(=O)O)c3)cc2C(C)(C)C)c1.
What is the InChIKey of (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid?
The InChIKey is JHMDSBDWFLTJAR-SJBAFXMYSA-N. The full InChI is InChI=1S/C30H35FO4/c1-18(19(2)29(32)33)21-9-8-10-24(15-21)35-20(3)22-11-13-25(27(16-22)30(4,5)6)26-17-23(34-7)12-14-28(26)31/h8-20H,1-7H3,(H,32,33)/t18-,19?,20+/m0/s1.
What are the key properties of (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid?
(3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid has a molecular weight of 478.60 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(1R)-1-[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]ethoxy]phenyl]-2-methylbutanoic acid is sourced from PubChem (CID 67431528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).