methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate

C43H48F2O6 — CID 161111723

IUPACmethyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(O)ccc2F)c(C2CCCC2(C)C)c1.COC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2CCCC2(C)C)c1
InChIInChI=1S/C22H25FO3.C21H23FO3/c1-22(2)11-5-6-19(22)17-12-14(21(24)26-4)7-9-16(17)18-13-15(25-3)8-10-20(18)23;1-21(2)10-4-5-18(21)16-11-13(20(24)25-3)6-8-15(16)17-12-14(23)7-9-19(17)22/h7-10,12-13,19H,5-6,11H2,1-4H3;6-9,11-12,18,23H,4-5,10H2,1-3H3
InChIKeyUJTVYNIQZPSTCY-UHFFFAOYSA-N
MW698.85 g/mol
LogP10.86
Rot. Bonds7

About methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate

methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate (PubChem CID 161111723) has the molecular formula C43H48F2O6 and a molecular weight of 698.85 g/mol. Its IUPAC name is methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
PubChem CID161111723
Molecular FormulaC43H48F2O6
Molecular Weight698.85 g/mol
Exact Mass698.34
IUPAC Namemethyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(O)ccc2F)c(C2CCCC2(C)C)c1.COC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2CCCC2(C)C)c1
InChIInChI=1S/C22H25FO3.C21H23FO3/c1-22(2)11-5-6-19(22)17-12-14(21(24)26-4)7-9-16(17)18-13-15(25-3)8-10-20(18)23;1-21(2)10-4-5-18(21)16-11-13(20(24)25-3)6-8-15(16)17-12-14(23)7-9-19(17)22/h7-10,12-13,19H,5-6,11H2,1-4H3;6-9,11-12,18,23H,4-5,10H2,1-3H3
InChIKeyUJTVYNIQZPSTCY-UHFFFAOYSA-N
XLogP10.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methanol;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 161390570
cyclopropane;3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 143788798
(2S)-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]-2-methylpropanoic acid
CID 68731824
(2R)-2-[(1R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 59590929
(1'S,3R)-5-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 45377308
cyclopropane;2-(2,2-dimethylcyclohexyl)-1-(2-fluoro-5-methoxyphenyl)-4-(methoxymethyl)benzene;3-phenylpropanoic acid
CID 143789432
3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid;methylcyclopropane
CID 143789080
methyl 6-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 76548484
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
(3S)-5-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4,7-difluorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 148630502
methyl 2-[7-[[3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]butanoate
CID 143977558
(1'S,4S)-6-[[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-5-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylic acid
CID 143977244

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate?
The IUPAC name of methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate (CID 161111723) is methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate.
What is the SMILES notation for methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate?
The canonical SMILES for methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate is COC(=O)c1ccc(-c2cc(O)ccc2F)c(C2CCCC2(C)C)c1.COC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2CCCC2(C)C)c1.
What is the InChIKey of methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate?
The InChIKey is UJTVYNIQZPSTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO3.C21H23FO3/c1-22(2)11-5-6-19(22)17-12-14(21(24)26-4)7-9-16(17)18-13-15(25-3)8-10-20(18)23;1-21(2)10-4-5-18(21)16-11-13(20(24)25-3)6-8-15(16)17-12-14(23)7-9-19(17)22/h7-10,12-13,19H,5-6,11H2,1-4H3;6-9,11-12,18,23H,4-5,10H2,1-3H3.
What are the key properties of methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate?
methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate has a molecular weight of 698.85 g/mol, XLogP of 10.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate is sourced from PubChem (CID 161111723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).