methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate

C38H46F2O8S — CID 161398256

IUPACmethyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC(F)F)c2)c(C2CCCC2(C)C)c1.COC(=O)c1ccc(OS(C)(=O)=O)c(C2CCCC2(C)C)c1
InChIInChI=1S/C22H24F2O3.C16H22O5S/c1-22(2)11-5-8-19(22)18-13-15(20(25)26-3)9-10-17(18)14-6-4-7-16(12-14)27-21(23)24;1-16(2)9-5-6-13(16)12-10-11(15(17)20-3)7-8-14(12)21-22(4,18)19/h4,6-7,9-10,12-13,19,21H,5,8,11H2,1-3H3;7-8,10,13H,5-6,9H2,1-4H3
InChIKeyVTWSSMUAPQXFCR-UHFFFAOYSA-N
MW700.84 g/mol
LogP9.14
Rot. Bonds9

About methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate

methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate (PubChem CID 161398256) has the molecular formula C38H46F2O8S and a molecular weight of 700.84 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate
PubChem CID161398256
Molecular FormulaC38H46F2O8S
Molecular Weight700.84 g/mol
Exact Mass700.29
IUPAC Namemethyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC(F)F)c2)c(C2CCCC2(C)C)c1.COC(=O)c1ccc(OS(C)(=O)=O)c(C2CCCC2(C)C)c1
InChIInChI=1S/C22H24F2O3.C16H22O5S/c1-22(2)11-5-8-19(22)18-13-15(20(25)26-3)9-10-17(18)14-6-4-7-16(12-14)27-21(23)24;1-16(2)9-5-6-13(16)12-10-11(15(17)20-3)7-8-14(12)21-22(4,18)19/h4,6-7,9-10,12-13,19,21H,5,8,11H2,1-3H3;7-8,10,13H,5-6,9H2,1-4H3
InChIKeyVTWSSMUAPQXFCR-UHFFFAOYSA-N
XLogP9.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 87398209
4-(chloromethyl)-1-[3-(difluoromethoxy)phenyl]-2-[(1R)-2,2-dimethylcyclopentyl]benzene;4-(chloromethyl)-1-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene;[4-[3-(difluoromethoxy)phenyl]-3-[(1R)-2,2-dimethylcyclopentyl]phenyl]methanol;[4-[3-(difluoromethoxy)phenyl]-3-[(1S)-2,2-dimethylcyclopentyl]phenyl]methanol
CID 159761595
methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 161111723
(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 161345415
1-(chloromethyl)-3-[3-(difluoromethoxy)phenyl]-2-[(1S)-2,2-dimethylcyclopentyl]benzene
CID 67429588
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
[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
methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate
CID 159811718
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598988
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate?
The IUPAC name of methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate (CID 161398256) is methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate.
What is the SMILES notation for methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate?
The canonical SMILES for methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate is COC(=O)c1ccc(-c2cccc(OC(F)F)c2)c(C2CCCC2(C)C)c1.COC(=O)c1ccc(OS(C)(=O)=O)c(C2CCCC2(C)C)c1.
What is the InChIKey of methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate?
The InChIKey is VTWSSMUAPQXFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O3.C16H22O5S/c1-22(2)11-5-8-19(22)18-13-15(20(25)26-3)9-10-17(18)14-6-4-7-16(12-14)27-21(23)24;1-16(2)9-5-6-13(16)12-10-11(15(17)20-3)7-8-14(12)21-22(4,18)19/h4,6-7,9-10,12-13,19,21H,5,8,11H2,1-3H3;7-8,10,13H,5-6,9H2,1-4H3.
What are the key properties of methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate?
methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate has a molecular weight of 700.84 g/mol, XLogP of 9.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate is sourced from PubChem (CID 161398256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).