3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid

C30H32FNO4 — CID 143788648

IUPAC3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2C2=CCCCC2(C)C)c(F)cn1
InChIInChI=1S/C30H32FNO4/c1-30(2)14-5-4-9-26(30)24-16-21(10-12-23(24)25-17-28(35-3)32-18-27(25)31)19-36-22-8-6-7-20(15-22)11-13-29(33)34/h6-10,12,15-18H,4-5,11,13-14,19H2,1-3H3,(H,33,34)
InChIKeyYNZBJSQJAKKAKD-UHFFFAOYSA-N
MW489.59 g/mol
LogP7.09
Rot. Bonds9

About 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid

3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 143788648) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID143788648
Molecular FormulaC30H32FNO4
Molecular Weight489.59 g/mol
Exact Mass489.23
IUPAC Name3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1cc(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2C2=CCCCC2(C)C)c(F)cn1
InChIInChI=1S/C30H32FNO4/c1-30(2)14-5-4-9-26(30)24-16-21(10-12-23(24)25-17-28(35-3)32-18-27(25)31)19-36-22-8-6-7-20(15-22)11-13-29(33)34/h6-10,12,15-18H,4-5,11,13-14,19H2,1-3H3,(H,33,34)
InChIKeyYNZBJSQJAKKAKD-UHFFFAOYSA-N
XLogP7.09
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68755829
4-[3-[[3-(2,2-dimethylcyclopentyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-5-fluorophenyl]butanoic acid
CID 90764964
sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite
CID 156844283
3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole
CID 143788584
2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-ethylphosphinic acid
CID 156844157
cyclopropane;3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 143789115
methyl (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
CID 58379817
cyclopropane;3-[3-[[4-[5-(difluoromethyl)-2-fluorophenyl]-3-(2,2-dimethylcyclopentyl)phenyl]methoxy]phenyl]propanoic acid;ethane
CID 143789229
3-[3-[[5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788660
(1'S,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylic acid
CID 58380260
2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 59590774

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid (CID 143788648) is 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid is COc1cc(-c2ccc(COc3cccc(CCC(=O)O)c3)cc2C2=CCCCC2(C)C)c(F)cn1.
What is the InChIKey of 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is YNZBJSQJAKKAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c1-30(2)14-5-4-9-26(30)24-16-21(10-12-23(24)25-17-28(35-3)32-18-27(25)31)19-36-22-8-6-7-20(15-22)11-13-29(33)34/h6-10,12,15-18H,4-5,11,13-14,19H2,1-3H3,(H,33,34).
What are the key properties of 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 489.59 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 143788648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).