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

C31H30FNO3 — CID 143788584

IUPAC3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc(Cc4ccon4)c3)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C31H30FNO3/c1-31(2)14-5-8-29(31)27-18-22(9-11-26(27)28-19-24(34-3)10-12-30(28)32)20-35-25-7-4-6-21(17-25)16-23-13-15-36-33-23/h4,6-13,15,17-19H,5,14,16,20H2,1-3H3
InChIKeyFFONFFZHDSNOKC-UHFFFAOYSA-N
MW483.58 g/mol
LogP7.86
Rot. Bonds8

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

3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole (PubChem CID 143788584) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole
PubChem CID143788584
Molecular FormulaC31H30FNO3
Molecular Weight483.58 g/mol
Exact Mass483.22
IUPAC Name3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole
SMILESCOc1ccc(F)c(-c2ccc(COc3cccc(Cc4ccon4)c3)cc2C2=CCCC2(C)C)c1
InChIInChI=1S/C31H30FNO3/c1-31(2)14-5-8-29(31)27-18-22(9-11-26(27)28-19-24(34-3)10-12-30(28)32)20-35-25-7-4-6-21(17-25)16-23-13-15-36-33-23/h4,6-13,15,17-19H,5,14,16,20H2,1-3H3
InChIKeyFFONFFZHDSNOKC-UHFFFAOYSA-N
XLogP7.86
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68755829
cyclopropane;3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789011
(1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carbaldehyde
CID 88914940
2-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetaldehyde
CID 143977218
(1'S,3R)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2',2'-dimethylspiro[1,2-dihydroindene-3,3'-cyclopropane]-1'-carboxylic acid
CID 149284977
methyl (1'R,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 67359986
2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 158825208
amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
CID 70901383
methyl 2-[(1R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590830
(1'R,3'S,4R)-6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 143977426
2-[6-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 143977576
3-[3-[[3-(6,6-dimethylcyclohexen-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788648

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole (CID 143788584) is 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole is COc1ccc(F)c(-c2ccc(COc3cccc(Cc4ccon4)c3)cc2C2=CCCC2(C)C)c1.
What is the InChIKey of 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole?
The InChIKey is FFONFFZHDSNOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-31(2)14-5-8-29(31)27-18-22(9-11-26(27)28-19-24(34-3)10-12-30(28)32)20-35-25-7-4-6-21(17-25)16-23-13-15-36-33-23/h4,6-13,15,17-19H,5,14,16,20H2,1-3H3.
What are the key properties of 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole?
3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole has a molecular weight of 483.58 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]methyl]-1,2-oxazole is sourced from PubChem (CID 143788584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).