4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate

C89H99N5O17 — CID 159410779

IUPAC4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate
SMILESC=C1CCC(N2Cc3c(O)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC(C)=O)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC4CCOCC4)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OCCCCCC)cccc3C2=O)C(=O)C1
InChIInChI=1S/C21H27NO3.C20H23NO4.C17H17NO4.C16H17NO3.C15H15NO3/c1-3-4-5-6-12-25-20-9-7-8-16-17(20)14-22(21(16)24)18-11-10-15(2)13-19(18)23;1-13-5-6-17(18(22)11-13)21-12-16-15(20(21)23)3-2-4-19(16)25-14-7-9-24-10-8-14;1-10-6-7-14(15(20)8-10)18-9-13-12(17(18)21)4-3-5-16(13)22-11(2)19;1-10-6-7-13(14(18)8-10)17-9-12-11(16(17)19)4-3-5-15(12)20-2;1-9-5-6-12(14(18)7-9)16-8-11-10(15(16)19)3-2-4-13(11)17/h7-9,18H,2-6,10-14H2,1H3;2-4,14,17H,1,5-12H2;3-5,14H,1,6-9H2,2H3;3-5,13H,1,6-9H2,2H3;2-4,12,17H,1,5-8H2
InChIKeyLONXSCPRLMOXHS-UHFFFAOYSA-N
MW1510.79 g/mol
LogP13.76
Rot. Bonds15

About 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate

4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate (PubChem CID 159410779) has the molecular formula C89H99N5O17 and a molecular weight of 1510.79 g/mol. Its IUPAC name is 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate.

Molecular Properties

Compound Name4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate
PubChem CID159410779
Molecular FormulaC89H99N5O17
Molecular Weight1510.79 g/mol
Exact Mass1509.70
IUPAC Name4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate
SMILESC=C1CCC(N2Cc3c(O)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC(C)=O)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC4CCOCC4)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OCCCCCC)cccc3C2=O)C(=O)C1
InChIInChI=1S/C21H27NO3.C20H23NO4.C17H17NO4.C16H17NO3.C15H15NO3/c1-3-4-5-6-12-25-20-9-7-8-16-17(20)14-22(21(16)24)18-11-10-15(2)13-19(18)23;1-13-5-6-17(18(22)11-13)21-12-16-15(20(21)23)3-2-4-19(16)25-14-7-9-24-10-8-14;1-10-6-7-14(15(20)8-10)18-9-13-12(17(18)21)4-3-5-16(13)22-11(2)19;1-10-6-7-13(14(18)8-10)17-9-12-11(16(17)19)4-3-5-15(12)20-2;1-9-5-6-12(14(18)7-9)16-8-11-10(15(16)19)3-2-4-13(11)17/h7-9,18H,2-6,10-14H2,1H3;2-4,14,17H,1,5-12H2;3-5,14H,1,6-9H2,2H3;3-5,13H,1,6-9H2,2H3;2-4,12,17H,1,5-8H2
InChIKeyLONXSCPRLMOXHS-UHFFFAOYSA-N
XLogP13.76
TPSA270.35 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.79
LogP ≤ 513.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate?
The IUPAC name of 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate (CID 159410779) is 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate.
What is the SMILES notation for 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate?
The canonical SMILES for 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate is C=C1CCC(N2Cc3c(O)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC(C)=O)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OC4CCOCC4)cccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3c(OCCCCCC)cccc3C2=O)C(=O)C1.
What is the InChIKey of 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate?
The InChIKey is LONXSCPRLMOXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.C20H23NO4.C17H17NO4.C16H17NO3.C15H15NO3/c1-3-4-5-6-12-25-20-9-7-8-16-17(20)14-22(21(16)24)18-11-10-15(2)13-19(18)23;1-13-5-6-17(18(22)11-13)21-12-16-15(20(21)23)3-2-4-19(16)25-14-7-9-24-10-8-14;1-10-6-7-14(15(20)8-10)18-9-13-12(17(18)21)4-3-5-16(13)22-11(2)19;1-10-6-7-13(14(18)8-10)17-9-12-11(16(17)19)4-3-5-15(12)20-2;1-9-5-6-12(14(18)7-9)16-8-11-10(15(16)19)3-2-4-13(11)17/h7-9,18H,2-6,10-14H2,1H3;2-4,14,17H,1,5-12H2;3-5,14H,1,6-9H2,2H3;3-5,13H,1,6-9H2,2H3;2-4,12,17H,1,5-8H2.
What are the key properties of 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate?
4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate has a molecular weight of 1510.79 g/mol, XLogP of 13.76, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-hydroxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-methoxy-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-4-(oxan-4-yloxy)-3H-isoindol-1-one;[2-(4-methylidene-2-oxocyclohexyl)-1-oxo-3H-isoindol-4-yl] acetate is sourced from PubChem (CID 159410779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).