(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane

C59H70F2O10 — CID 158028435

IUPAC(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane
SMILESC.CCCCCOc1cc(COc2cccc([C@@H](C)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F.CCCCCOc1cc(COc2cccc([C@H](C)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/2C29H33FO5.CH4/c2*1-4-5-6-14-34-28-16-21(10-12-25(28)26-18-23(33-3)11-13-27(26)30)19-35-24-9-7-8-22(17-24)20(2)15-29(31)32;/h2*7-13,16-18,20H,4-6,14-15,19H2,1-3H3,(H,31,32);1H4/t2*20-;/m10./s1
InChIKeyFGWQNNPKEPAECS-DCSCKUOQSA-N
MW977.19 g/mol
LogP15.09
Rot. Bonds26

About (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane

(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane (PubChem CID 158028435) has the molecular formula C59H70F2O10 and a molecular weight of 977.19 g/mol. Its IUPAC name is (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane.

Molecular Properties

Compound Name(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane
PubChem CID158028435
Molecular FormulaC59H70F2O10
Molecular Weight977.19 g/mol
Exact Mass976.49
IUPAC Name(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane
SMILESC.CCCCCOc1cc(COc2cccc([C@@H](C)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F.CCCCCOc1cc(COc2cccc([C@H](C)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/2C29H33FO5.CH4/c2*1-4-5-6-14-34-28-16-21(10-12-25(28)26-18-23(33-3)11-13-27(26)30)19-35-24-9-7-8-22(17-24)20(2)15-29(31)32;/h2*7-13,16-18,20H,4-6,14-15,19H2,1-3H3,(H,31,32);1H4/t2*20-;/m10./s1
InChIKeyFGWQNNPKEPAECS-DCSCKUOQSA-N
XLogP15.09
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.19
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
CID 163477253
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(oxan-2-yloxy)phenyl]methoxy]phenyl]butanoic acid
CID 25261789
(3S)-3-[3-[(4-bromo-3-butoxyphenyl)methoxy]phenyl]butanoic acid
CID 68756458
3-[2-[[3-butoxy-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 150618915
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
(3R)-3-[3-[[3-(1-fluoro-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 149255052
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
(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 71018651
methyl 3-[3-[[3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butanoate
CID 143788956
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane?
The IUPAC name of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane (CID 158028435) is (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane.
What is the SMILES notation for (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane?
The canonical SMILES for (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane is C.CCCCCOc1cc(COc2cccc([C@@H](C)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F.CCCCCOc1cc(COc2cccc([C@H](C)CC(=O)O)c2)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane?
The InChIKey is FGWQNNPKEPAECS-DCSCKUOQSA-N. The full InChI is InChI=1S/2C29H33FO5.CH4/c2*1-4-5-6-14-34-28-16-21(10-12-25(28)26-18-23(33-3)11-13-27(26)30)19-35-24-9-7-8-22(17-24)20(2)15-29(31)32;/h2*7-13,16-18,20H,4-6,14-15,19H2,1-3H3,(H,31,32);1H4/t2*20-;/m10./s1.
What are the key properties of (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane?
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane has a molecular weight of 977.19 g/mol, XLogP of 15.09, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-pentoxyphenyl]methoxy]phenyl]butanoic acid;methane is sourced from PubChem (CID 158028435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).