1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate

C118H125N5O25S — CID 172917829

About 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate

1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 172917829) has the molecular formula C118H125N5O25S and a molecular weight of 2045.37 g/mol. Its IUPAC name is 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

• Compound Name: 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
• PubChem CID: 172917829
• Molecular Formula: C118H125N5O25S
• Molecular Weight: 2045.37 g/mol
• Exact Mass: 2043.84
• IUPAC Name: 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(CNNc4cccc5ccccc45)c3)CC2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)OCCc2ccc(CCOC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(/C=N/N(C(=O)C=C)c3nc(-c4ccc5ccccc5c4)cs3)c2)cc1
• InChI: InChI=1S/C65H76N2O14.C53H49N3O11S/c1-3-60(68)76-41-13-7-5-11-39-74-53-29-33-55(34-30-53)79-63(71)49-23-21-48(22-24-49)62(70)78-43-38-46-20-37-59(52(44-46)45-66-67-58-19-15-17-47-16-9-10-18-57(47)58)81-65(73)51-27-25-50(26-28-51)64(72)80-56-35-31-54(32-36-56)75-40-12-6-8-14-42-77-61(69)4-2;1-4-48(57)56(53-55-47(36-68-53)43-16-15-38-11-7-8-12-42(38)34-43)54-35-44-33-37(25-31-66-51(60)40-17-21-45(22-18-40)62-27-9-29-64-49(58)5-2)13-14-39(44)26-32-67-52(61)41-19-23-46(24-20-41)63-28-10-30-65-50(59)6-3/h3-4,9-10,15-20,29-37,44,48-51,66-67H,1-2,5-8,11-14,21-28,38-43,45H2;4-8,11-24,33-36H,1-3,9-10,25-32H2/b;54-35+
• InChIKey: CIJCWRCXHZECJH-XCQBKGDXSA-N
• XLogP: 21.42
• TPSA: 369.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 57
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.37
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	2
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

The IUPAC name of 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 172917829) is 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate.

What is the SMILES notation for 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

The canonical SMILES for 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)OCCc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(CNNc4cccc5ccccc45)c3)CC2)cc1.C=CC(=O)OCCCOc1ccc(C(=O)OCCc2ccc(CCOC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(/C=N/N(C(=O)C=C)c3nc(-c4ccc5ccccc5c4)cs3)c2)cc1.

What is the InChIKey of 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

The InChIKey is CIJCWRCXHZECJH-XCQBKGDXSA-N. The full InChI is InChI=1S/C65H76N2O14.C53H49N3O11S/c1-3-60(68)76-41-13-7-5-11-39-74-53-29-33-55(34-30-53)79-63(71)49-23-21-48(22-24-49)62(70)78-43-38-46-20-37-59(52(44-46)45-66-67-58-19-15-17-47-16-9-10-18-57(47)58)81-65(73)51-27-25-50(26-28-51)64(72)80-56-35-31-54(32-36-56)75-40-12-6-8-14-42-77-61(69)4-2;1-4-48(57)56(53-55-47(36-68-53)43-16-15-38-11-7-8-12-42(38)34-43)54-35-44-33-37(25-31-66-51(60)40-17-21-45(22-18-40)62-27-9-29-64-49(58)5-2)13-14-39(44)26-32-67-52(61)41-19-23-46(24-20-41)63-28-10-30-65-50(59)6-3/h3-4,9-10,15-20,29-37,44,48-51,66-67H,1-2,5-8,11-14,21-28,38-43,45H2;4-8,11-24,33-36H,1-3,9-10,25-32H2/b;54-35+.

What are the key properties of 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate?

1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 2045.37 g/mol, XLogP of 21.42, 57 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[3-[(2-naphthalen-1-ylhydrazinyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;2-[3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-prop-2-enoylhydrazinylidene]methyl]-4-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 172917829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).