2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine

C27H28FNO2 — CID 143788812

IUPAC2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine
SMILESCOc1ccc(F)c(-c2ccc(COc3cc(C)ccn3)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C27H28FNO2/c1-18-11-13-29-26(14-18)31-17-19-7-9-21(23-16-20(30-4)8-10-25(23)28)22(15-19)24-6-5-12-27(24,2)3/h6-11,13-16H,5,12,17H2,1-4H3
InChIKeyWQFKCEWRWOMLNI-UHFFFAOYSA-N
MW417.52 g/mol
LogP6.99
Rot. Bonds6

About 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine

2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine (PubChem CID 143788812) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine.

Molecular Properties

Compound Name2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine
PubChem CID143788812
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine
SMILESCOc1ccc(F)c(-c2ccc(COc3cc(C)ccn3)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C27H28FNO2/c1-18-11-13-29-26(14-18)31-17-19-7-9-21(23-16-20(30-4)8-10-25(23)28)22(15-19)24-6-5-12-27(24,2)3/h6-11,13-16H,5,12,17H2,1-4H3
InChIKeyWQFKCEWRWOMLNI-UHFFFAOYSA-N
XLogP6.99
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine?
The IUPAC name of 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine (CID 143788812) is 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine.
What is the SMILES notation for 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine?
The canonical SMILES for 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine is COc1ccc(F)c(-c2ccc(COc3cc(C)ccn3)cc2C2=CCCC2(C)C)c1.
What is the InChIKey of 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine?
The InChIKey is WQFKCEWRWOMLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-18-11-13-29-26(14-18)31-17-19-7-9-21(23-16-20(30-4)8-10-25(23)28)22(15-19)24-6-5-12-27(24,2)3/h6-11,13-16H,5,12,17H2,1-4H3.
What are the key properties of 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine?
2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine has a molecular weight of 417.52 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine is sourced from PubChem (CID 143788812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).