3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid

C29H33FO4 — CID 143789065

IUPAC3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCCC(C)Cc1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C29H33FO4/c1-4-6-20(2)15-23-16-22(9-12-26(23)27-18-24(33-3)11-13-28(27)30)19-34-25-8-5-7-21(17-25)10-14-29(31)32/h5,7-9,11-13,16-18,20H,4,6,10,14-15,19H2,1-3H3,(H,31,32)
InChIKeyCQAPCDQEOFILCV-UHFFFAOYSA-N
MW464.58 g/mol
LogP7.08
Rot. Bonds12

About 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid

3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 143789065) has the molecular formula C29H33FO4 and a molecular weight of 464.58 g/mol. Its IUPAC name is 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID143789065
Molecular FormulaC29H33FO4
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC Name3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCCC(C)Cc1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C29H33FO4/c1-4-6-20(2)15-23-16-22(9-12-26(23)27-18-24(33-3)11-13-28(27)30)19-34-25-8-5-7-21(17-25)10-14-29(31)32/h5,7-9,11-13,16-18,20H,4,6,10,14-15,19H2,1-3H3,(H,31,32)
InChIKeyCQAPCDQEOFILCV-UHFFFAOYSA-N
XLogP7.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788456
cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 143789115
cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
CID 143789478
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(2-methylpropyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 126585653
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668
(3S)-3-[3-[[3-(cyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]hexanoic acid
CID 71018651
3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996610
(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-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 144996624
(3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-hexoxyphenyl]methoxy]phenyl]heptanoic acid
CID 163477253
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid (CID 143789065) is 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid is CCCC(C)Cc1cc(COc2cccc(CCC(=O)O)c2)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is CQAPCDQEOFILCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO4/c1-4-6-20(2)15-23-16-22(9-12-26(23)27-18-24(33-3)11-13-28(27)30)19-34-25-8-5-7-21(17-25)10-14-29(31)32/h5,7-9,11-13,16-18,20H,4,6,10,14-15,19H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 464.58 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143789065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).