4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione

C208H179N15O38S2 — CID 159623806

IUPAC4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCC4Cc5ccccc5O4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5c(c4)CCC5)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ccccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ncccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5nccn5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ocnc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5sccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cn5ccccc5n4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4csc5ccccc45)cccc3C2=O)C(=O)C1
InChIInChI=1S/C25H21NO4.C24H20N2O4.C24H23NO4.C23H21NO5.2C23H19NO4S.2C22H19N3O4.C22H18N2O5/c27-19-10-11-22(23(28)13-19)26-14-21-20(25(26)29)6-3-7-24(21)30-15-16-8-9-17-4-1-2-5-18(17)12-16;27-17-7-9-21(22(28)12-17)26-13-19-18(24(26)29)4-1-5-23(19)30-14-15-6-8-20-16(11-15)3-2-10-25-20;26-18-9-10-21(22(27)12-18)25-13-20-19(24(25)28)5-2-6-23(20)29-14-15-7-8-16-3-1-4-17(16)11-15;25-15-8-9-19(20(26)11-15)24-12-18-17(23(24)27)5-3-7-22(18)28-13-16-10-14-4-1-2-6-21(14)29-16;25-15-8-9-19(20(26)10-15)24-11-18-17(23(24)27)5-3-6-21(18)28-12-14-13-29-22-7-2-1-4-16(14)22;25-16-5-6-19(20(26)11-16)24-12-18-17(23(24)27)2-1-3-21(18)28-13-14-4-7-22-15(10-14)8-9-29-22;26-15-7-8-18(19(27)10-15)25-12-17-16(22(25)28)4-3-5-20(17)29-13-14-11-24-9-2-1-6-21(24)23-14;26-15-5-6-18(19(27)10-15)25-12-17-16(22(25)28)2-1-3-20(17)29-13-14-4-7-21-23-8-9-24(21)11-14;25-14-5-6-18(19(26)9-14)24-10-16-15(22(24)27)2-1-3-20(16)28-11-13-4-7-21-17(8-13)23-12-29-21/h1-9,12,22H,10-11,13-15H2;1-6,8,10-11,21H,7,9,12-14H2;2,5-8,11,21H,1,3-4,9-10,12-14H2;1-7,16,19H,8-13H2;1-7,13,19H,8-12H2;1-4,7-10,19H,5-6,11-13H2;1-6,9,11,18H,7-8,10,12-13H2;1-4,7-9,11,18H,5-6,10,12-13H2;1-4,7-8,12,18H,5-6,9-11H2
InChIKeyMOFQFLARGUPTIR-UHFFFAOYSA-N
MW3560.92 g/mol
LogP30.07
Rot. Bonds36

About 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159623806) has the molecular formula C208H179N15O38S2 and a molecular weight of 3560.92 g/mol. Its IUPAC name is 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID159623806
Molecular FormulaC208H179N15O38S2
Molecular Weight3560.92 g/mol
Exact Mass3558.20
IUPAC Name4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCC4Cc5ccccc5O4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5c(c4)CCC5)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ccccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ncccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5nccn5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ocnc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5sccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cn5ccccc5n4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4csc5ccccc45)cccc3C2=O)C(=O)C1
InChIInChI=1S/C25H21NO4.C24H20N2O4.C24H23NO4.C23H21NO5.2C23H19NO4S.2C22H19N3O4.C22H18N2O5/c27-19-10-11-22(23(28)13-19)26-14-21-20(25(26)29)6-3-7-24(21)30-15-16-8-9-17-4-1-2-5-18(17)12-16;27-17-7-9-21(22(28)12-17)26-13-19-18(24(26)29)4-1-5-23(19)30-14-15-6-8-20-16(11-15)3-2-10-25-20;26-18-9-10-21(22(27)12-18)25-13-20-19(24(25)28)5-2-6-23(20)29-14-15-7-8-16-3-1-4-17(16)11-15;25-15-8-9-19(20(26)11-15)24-12-18-17(23(24)27)5-3-7-22(18)28-13-16-10-14-4-1-2-6-21(14)29-16;25-15-8-9-19(20(26)10-15)24-11-18-17(23(24)27)5-3-6-21(18)28-12-14-13-29-22-7-2-1-4-16(14)22;25-16-5-6-19(20(26)11-16)24-12-18-17(23(24)27)2-1-3-21(18)28-13-14-4-7-22-15(10-14)8-9-29-22;26-15-7-8-18(19(27)10-15)25-12-17-16(22(25)28)4-3-5-20(17)29-13-14-11-24-9-2-1-6-21(24)23-14;26-15-5-6-18(19(27)10-15)25-12-17-16(22(25)28)2-1-3-20(17)29-13-14-4-7-21-23-8-9-24(21)11-14;25-14-5-6-18(19(26)9-14)24-10-16-15(22(24)27)2-1-3-20(16)28-11-13-4-7-21-17(8-13)23-12-29-21/h1-9,12,22H,10-11,13-15H2;1-6,8,10-11,21H,7,9,12-14H2;2,5-8,11,21H,1,3-4,9-10,12-14H2;1-7,16,19H,8-13H2;1-7,13,19H,8-12H2;1-4,7-10,19H,5-6,11-13H2;1-6,9,11,18H,7-8,10,12-13H2;1-4,7-9,11,18H,5-6,10,12-13H2;1-4,7-8,12,18H,5-6,9-11H2
InChIKeyMOFQFLARGUPTIR-UHFFFAOYSA-N
XLogP30.07
TPSA655.87 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds36
Heavy Atoms263
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003560.92
LogP ≤ 530.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159623806) is 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCC4Cc5ccccc5O4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5c(c4)CCC5)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ccccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ncccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5nccn5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5ocnc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc5sccc5c4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cn5ccccc5n4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4csc5ccccc45)cccc3C2=O)C(=O)C1.
What is the InChIKey of 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is MOFQFLARGUPTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4.C24H20N2O4.C24H23NO4.C23H21NO5.2C23H19NO4S.2C22H19N3O4.C22H18N2O5/c27-19-10-11-22(23(28)13-19)26-14-21-20(25(26)29)6-3-7-24(21)30-15-16-8-9-17-4-1-2-5-18(17)12-16;27-17-7-9-21(22(28)12-17)26-13-19-18(24(26)29)4-1-5-23(19)30-14-15-6-8-20-16(11-15)3-2-10-25-20;26-18-9-10-21(22(27)12-18)25-13-20-19(24(25)28)5-2-6-23(20)29-14-15-7-8-16-3-1-4-17(16)11-15;25-15-8-9-19(20(26)11-15)24-12-18-17(23(24)27)5-3-7-22(18)28-13-16-10-14-4-1-2-6-21(14)29-16;25-15-8-9-19(20(26)10-15)24-11-18-17(23(24)27)5-3-6-21(18)28-12-14-13-29-22-7-2-1-4-16(14)22;25-16-5-6-19(20(26)11-16)24-12-18-17(23(24)27)2-1-3-21(18)28-13-14-4-7-22-15(10-14)8-9-29-22;26-15-7-8-18(19(27)10-15)25-12-17-16(22(25)28)4-3-5-20(17)29-13-14-11-24-9-2-1-6-21(24)23-14;26-15-5-6-18(19(27)10-15)25-12-17-16(22(25)28)2-1-3-20(17)29-13-14-4-7-21-23-8-9-24(21)11-14;25-14-5-6-18(19(26)9-14)24-10-16-15(22(24)27)2-1-3-20(16)28-11-13-4-7-21-17(8-13)23-12-29-21/h1-9,12,22H,10-11,13-15H2;1-6,8,10-11,21H,7,9,12-14H2;2,5-8,11,21H,1,3-4,9-10,12-14H2;1-7,16,19H,8-13H2;1-7,13,19H,8-12H2;1-4,7-10,19H,5-6,11-13H2;1-6,9,11,18H,7-8,10,12-13H2;1-4,7-9,11,18H,5-6,10,12-13H2;1-4,7-8,12,18H,5-6,9-11H2.
What are the key properties of 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 3560.92 g/mol, XLogP of 30.07, 36 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-benzothiophen-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1-benzothiophen-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(1,3-benzoxazol-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(2,3-dihydro-1H-inden-5-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(imidazo[1,2-a]pyridin-6-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-(naphthalen-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(quinolin-6-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159623806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).