4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol

C52H51Br2F3N2O4 — CID 157368101

IUPAC4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
SMILESCOc1ccc(F)c(-c2ccc(CO)cc2C2=CCCC2(C)C)c1.COc1ccc(F)c(-c2ccc(COc3cc(Br)ccn3)cc2C2=CCCC2(C)C)c1.Fc1cc(Br)ccn1
InChIInChI=1S/C26H25BrFNO2.C21H23FO2.C5H3BrFN/c1-26(2)11-4-5-23(26)21-13-17(16-31-25-14-18(27)10-12-29-25)6-8-20(21)22-15-19(30-3)7-9-24(22)28;1-21(2)10-4-5-19(21)17-11-14(13-23)6-8-16(17)18-12-15(24-3)7-9-20(18)22;6-4-1-2-8-5(7)3-4/h5-10,12-15H,4,11,16H2,1-3H3;5-9,11-12,23H,4,10,13H2,1-3H3;1-3H
InChIKeyBJKVMOGRIHMNJP-UHFFFAOYSA-N
MW984.79 g/mol
LogP14.62
Rot. Bonds10

About 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol

4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol (PubChem CID 157368101) has the molecular formula C52H51Br2F3N2O4 and a molecular weight of 984.79 g/mol. Its IUPAC name is 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol.

Molecular Properties

Compound Name4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
PubChem CID157368101
Molecular FormulaC52H51Br2F3N2O4
Molecular Weight984.79 g/mol
Exact Mass982.22
IUPAC Name4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
SMILESCOc1ccc(F)c(-c2ccc(CO)cc2C2=CCCC2(C)C)c1.COc1ccc(F)c(-c2ccc(COc3cc(Br)ccn3)cc2C2=CCCC2(C)C)c1.Fc1cc(Br)ccn1
InChIInChI=1S/C26H25BrFNO2.C21H23FO2.C5H3BrFN/c1-26(2)11-4-5-23(26)21-13-17(16-31-25-14-18(27)10-12-29-25)6-8-20(21)22-15-19(30-3)7-9-24(22)28;1-21(2)10-4-5-19(21)17-11-14(13-23)6-8-16(17)18-12-15(24-3)7-9-20(18)22;6-4-1-2-8-5(7)3-4/h5-10,12-15H,4,11,16H2,1-3H3;5-9,11-12,23H,4,10,13H2,1-3H3;1-3H
InChIKeyBJKVMOGRIHMNJP-UHFFFAOYSA-N
XLogP14.62
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.79
LogP ≤ 514.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol with MolForge

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Related Compounds

2-(5'-(Benzyloxy)-4,4'-di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908907
6,6'-(5,5'-Bis(benzyloxy)-4,4'-di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908908
4-Bromo-2-(((2-(5,5-dimethyl-1-cyclopenten-1-yl)-2'-fluoro-5'-(methyloxy)-1,1'-biphenyl-4-yl)methyl)oxy)pyridine
CID 57705828
4-Bromo-2-(((2-(1,1-dimethylethyl)-2'-fluoro-5'-(methyloxy)-1,1'-biphenyl-4-yl)methyl)oxy)pyridine
CID 57706640
5-[3-[4-(4-Butoxyphenyl)cyclohexyl]-4-(6-fluoro-3-pyridinyl)-2-[4-(4-pentoxyphenyl)cyclohexyl]butan-2-yl]-2-fluoropyridine
CID 67924046
2-[4-[[5-[2-[2-[4-[(3-Bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol
CID 135246625
2-[[3-(5,5-Dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-methylpyridine
CID 143788812
2-Butoxy-5-(9,10-difluoro-7-hexylphenanthren-2-yl)pyridine;2-butoxy-5-(9,9,10,10-tetrafluoro-7-hexylphenanthren-2-yl)pyridine;2-butyl-7-(4-decoxyphenyl)-9,10-difluorophenanthrene
CID 157700489
Bis(tert-butylbenzene);bis(4-tert-butyl-1,2-difluorobenzene);bis(6-tert-butyl-2,3-dihydro-1-benzofuran);bis(4-tert-butyl-1,2-dimethylbenzene);bis(1-tert-butyl-4-ethylbenzene);bis(1-tert-butyl-4-fluorobenzene);bis(4-tert-butyl-2-fluoro-1-methylbenzene);bis(1-tert-butyl-4-methoxybenzene);bis(1-tert-butyl-3-methylbenzene);bis(1-tert-butyl-4-methylbenzene);bis(4-tert-butylpyridine);bis(1-tert-butyl-4-(trifluoromethyl)benzene)
CID 158905513
(1R)-1-[3-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-3-methoxypropane-1,3-diol
CID 163720961
1Br, pyridine
CID 139145051
1Br, picoline
CID 139145052

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?
The IUPAC name of 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol (CID 157368101) is 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol.
What is the SMILES notation for 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?
The canonical SMILES for 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol is COc1ccc(F)c(-c2ccc(CO)cc2C2=CCCC2(C)C)c1.COc1ccc(F)c(-c2ccc(COc3cc(Br)ccn3)cc2C2=CCCC2(C)C)c1.Fc1cc(Br)ccn1.
What is the InChIKey of 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?
The InChIKey is BJKVMOGRIHMNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFNO2.C21H23FO2.C5H3BrFN/c1-26(2)11-4-5-23(26)21-13-17(16-31-25-14-18(27)10-12-29-25)6-8-20(21)22-15-19(30-3)7-9-24(22)28;1-21(2)10-4-5-19(21)17-11-14(13-23)6-8-16(17)18-12-15(24-3)7-9-20(18)22;6-4-1-2-8-5(7)3-4/h5-10,12-15H,4,11,16H2,1-3H3;5-9,11-12,23H,4,10,13H2,1-3H3;1-3H.
What are the key properties of 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?
4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol has a molecular weight of 984.79 g/mol, XLogP of 14.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]pyridine;4-bromo-2-fluoropyridine;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol is sourced from PubChem (CID 157368101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).