2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate

C135H97F34I12O50-13 — CID 159074204

IUPAC2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)Oc1c(I)cc(I)cc1COC(F)(F)C(=O)[O-].CC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].CC1(OC(=O)c2ccc(OC(F)(F)C(=O)[O-])cc2)CCCC1.CC1(Oc2cc(COC(F)(F)C(=O)[O-])ccc2F)CCCC1.COc1ccc(OC(F)(F)C(=O)[O-])cc1.Cc1cc(OC(F)(F)C(=O)[O-])cc(C(F)(F)F)c1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C([O-])C(F)(F)OCc1cc(I)cc(I)c1O.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1CO.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1cc(F)c(F)c(F)c1.O=C([O-])C(F)(F)Oc1ccc(F)cc1.O=C([O-])C(F)(F)Oc1ccc(I)cc1
InChIInChI=1S/C15H17F3O4.C15H16F2O5.C14H14F2I2O6.C13H12F2I2O5.C10H7F5O3.2C9H6F2I2O4.C9H8F2O4.C9H8F2O3.C8H3F5O3.C8H5F3O3.C8H3F2I3O3.C8H5F2IO3/c1-14(6-2-3-7-14)22-12-8-10(4-5-11(12)16)9-21-15(17,18)13(19)20;1-14(8-2-3-9-14)22-12(18)10-4-6-11(7-5-10)21-15(16,17)13(19)20;1-13(2,3)24-12(21)23-10-7(4-8(17)5-9(10)18)6-22-14(15,16)11(19)20;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;1-5-2-6(9(11,12)13)4-7(3-5)18-10(14,15)8(16)17;10-9(11,8(15)16)17-3-4-1-5(12)2-6(13)7(4)14;10-9(11,8(15)16)17-7-4(3-14)1-5(12)2-6(7)13;1-14-6-2-4-7(5-3-6)15-9(10,11)8(12)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-4-1-3(2-5(10)6(4)11)16-8(12,13)7(14)15;9-5-1-3-6(4-2-5)14-8(10,11)7(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(12)13)14-6-3-1-5(11)2-4-6/h4-5,8H,2-3,6-7,9H2,1H3,(H,19,20);4-7H,2-3,8-9H2,1H3,(H,19,20);4-5H,6H2,1-3H3,(H,19,20);4-5H,1-3H3,(H,19,20);2-4H,1H3,(H,16,17);2*1-2,14H,3H2,(H,15,16);2-5H,1H3,(H,12,13);2-5H,1H3,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13)/p-13
InChIKeyKAAVPGVRWMVJST-UHFFFAOYSA-A
MW4687.99 g/mol
LogP19.98
Rot. Bonds50

About 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate

2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate (PubChem CID 159074204) has the molecular formula C135H97F34I12O50-13 and a molecular weight of 4687.99 g/mol. Its IUPAC name is 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Name2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
PubChem CID159074204
Molecular FormulaC135H97F34I12O50-13
Molecular Weight4687.99 g/mol
Exact Mass4686.31
IUPAC Name2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)Oc1c(I)cc(I)cc1COC(F)(F)C(=O)[O-].CC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].CC1(OC(=O)c2ccc(OC(F)(F)C(=O)[O-])cc2)CCCC1.CC1(Oc2cc(COC(F)(F)C(=O)[O-])ccc2F)CCCC1.COc1ccc(OC(F)(F)C(=O)[O-])cc1.Cc1cc(OC(F)(F)C(=O)[O-])cc(C(F)(F)F)c1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C([O-])C(F)(F)OCc1cc(I)cc(I)c1O.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1CO.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1cc(F)c(F)c(F)c1.O=C([O-])C(F)(F)Oc1ccc(F)cc1.O=C([O-])C(F)(F)Oc1ccc(I)cc1
InChIInChI=1S/C15H17F3O4.C15H16F2O5.C14H14F2I2O6.C13H12F2I2O5.C10H7F5O3.2C9H6F2I2O4.C9H8F2O4.C9H8F2O3.C8H3F5O3.C8H5F3O3.C8H3F2I3O3.C8H5F2IO3/c1-14(6-2-3-7-14)22-12-8-10(4-5-11(12)16)9-21-15(17,18)13(19)20;1-14(8-2-3-9-14)22-12(18)10-4-6-11(7-5-10)21-15(16,17)13(19)20;1-13(2,3)24-12(21)23-10-7(4-8(17)5-9(10)18)6-22-14(15,16)11(19)20;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;1-5-2-6(9(11,12)13)4-7(3-5)18-10(14,15)8(16)17;10-9(11,8(15)16)17-3-4-1-5(12)2-6(13)7(4)14;10-9(11,8(15)16)17-7-4(3-14)1-5(12)2-6(7)13;1-14-6-2-4-7(5-3-6)15-9(10,11)8(12)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-4-1-3(2-5(10)6(4)11)16-8(12,13)7(14)15;9-5-1-3-6(4-2-5)14-8(10,11)7(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(12)13)14-6-3-1-5(11)2-4-6/h4-5,8H,2-3,6-7,9H2,1H3,(H,19,20);4-7H,2-3,8-9H2,1H3,(H,19,20);4-5H,6H2,1-3H3,(H,19,20);4-5H,1-3H3,(H,19,20);2-4H,1H3,(H,16,17);2*1-2,14H,3H2,(H,15,16);2-5H,1H3,(H,12,13);2-5H,1H3,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13)/p-13
InChIKeyKAAVPGVRWMVJST-UHFFFAOYSA-A
XLogP19.98
TPSA788.73 Ų
H-Bond Donors2
H-Bond Acceptors50
Rotatable Bonds50
Heavy Atoms231
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004687.99
LogP ≤ 519.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The IUPAC name of 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate (CID 159074204) is 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The canonical SMILES for 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate is CC(C)(C)OC(=O)Oc1c(I)cc(I)cc1COC(F)(F)C(=O)[O-].CC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].CC1(OC(=O)c2ccc(OC(F)(F)C(=O)[O-])cc2)CCCC1.CC1(Oc2cc(COC(F)(F)C(=O)[O-])ccc2F)CCCC1.COc1ccc(OC(F)(F)C(=O)[O-])cc1.Cc1cc(OC(F)(F)C(=O)[O-])cc(C(F)(F)F)c1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C([O-])C(F)(F)OCc1cc(I)cc(I)c1O.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1CO.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1cc(F)c(F)c(F)c1.O=C([O-])C(F)(F)Oc1ccc(F)cc1.O=C([O-])C(F)(F)Oc1ccc(I)cc1.
What is the InChIKey of 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The InChIKey is KAAVPGVRWMVJST-UHFFFAOYSA-A. The full InChI is InChI=1S/C15H17F3O4.C15H16F2O5.C14H14F2I2O6.C13H12F2I2O5.C10H7F5O3.2C9H6F2I2O4.C9H8F2O4.C9H8F2O3.C8H3F5O3.C8H5F3O3.C8H3F2I3O3.C8H5F2IO3/c1-14(6-2-3-7-14)22-12-8-10(4-5-11(12)16)9-21-15(17,18)13(19)20;1-14(8-2-3-9-14)22-12(18)10-4-6-11(7-5-10)21-15(16,17)13(19)20;1-13(2,3)24-12(21)23-10-7(4-8(17)5-9(10)18)6-22-14(15,16)11(19)20;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;1-5-2-6(9(11,12)13)4-7(3-5)18-10(14,15)8(16)17;10-9(11,8(15)16)17-3-4-1-5(12)2-6(13)7(4)14;10-9(11,8(15)16)17-7-4(3-14)1-5(12)2-6(7)13;1-14-6-2-4-7(5-3-6)15-9(10,11)8(12)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-4-1-3(2-5(10)6(4)11)16-8(12,13)7(14)15;9-5-1-3-6(4-2-5)14-8(10,11)7(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(12)13)14-6-3-1-5(11)2-4-6/h4-5,8H,2-3,6-7,9H2,1H3,(H,19,20);4-7H,2-3,8-9H2,1H3,(H,19,20);4-5H,6H2,1-3H3,(H,19,20);4-5H,1-3H3,(H,19,20);2-4H,1H3,(H,16,17);2*1-2,14H,3H2,(H,15,16);2-5H,1H3,(H,12,13);2-5H,1H3,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13)/p-13.
What are the key properties of 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate has a molecular weight of 4687.99 g/mol, XLogP of 19.98, 50 rotatable bonds, 2 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 159074204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).