[7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate

C95H111N3O28S — CID 160961220

About [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate

[7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate (PubChem CID 160961220) has the molecular formula C95H111N3O28S and a molecular weight of 1774.99 g/mol. Its IUPAC name is [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate.

Molecular Properties

• Compound Name: [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
• PubChem CID: 160961220
• Molecular Formula: C95H111N3O28S
• Molecular Weight: 1774.99 g/mol
• Exact Mass: 1773.71
• IUPAC Name: [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
• SMILES: C=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3c2C(=O)N(c2nc4ccc([N+](=O)[O-])cc4s2)C3=O)CC1
• InChI: InChI=1S/C33H31N3O10S.C17H22O5.C16H22O4.C15H18O5.C14H18O4/c1-16(37)18-3-7-20(8-4-18)31(41)45-24-13-14-25(46-32(42)21-9-5-19(6-10-21)17(2)38)28-27(24)29(39)35(30(28)40)33-34-23-12-11-22(36(43)44)15-26(23)47-33;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-14(16)19-10-4-5-11-20-15(17)12-6-8-13(18-2)9-7-12;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13/h11-15,18-21H,3-10H2,1-2H3;3,8-11H,1,4-7,12-13H2,2H3;3,8-11H,1,4-7,12-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3
• InChIKey: SXAPHHMLQFRFQH-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 393.33 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 44
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.99
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate?

The IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate (CID 160961220) is [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate.

What is the SMILES notation for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate?

The canonical SMILES for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate is C=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3c2C(=O)N(c2nc4ccc([N+](=O)[O-])cc4s2)C3=O)CC1.

What is the InChIKey of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate?

The InChIKey is SXAPHHMLQFRFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O10S.C17H22O5.C16H22O4.C15H18O5.C14H18O4/c1-16(37)18-3-7-20(8-4-18)31(41)45-24-13-14-25(46-32(42)21-9-5-19(6-10-21)17(2)38)28-27(24)29(39)35(30(28)40)33-34-23-12-11-22(36(43)44)15-26(23)47-33;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-14(16)19-10-4-5-11-20-15(17)12-6-8-13(18-2)9-7-12;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13/h11-15,18-21H,3-10H2,1-2H3;3,8-11H,1,4-7,12-13H2,2H3;3,8-11H,1,4-7,12-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3.

What are the key properties of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate?

[7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate has a molecular weight of 1774.99 g/mol, XLogP of 17.06, 44 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate is sourced from PubChem (CID 160961220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).